Compound Information

General Information of the Compound

Compound ID

CP0005479

Compound Name

CHEBI:46024

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Synonyms

(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

2,4-Heptadienamide, 7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-

3X2S926L3Z

58880-19-6

7-(4-(Dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide

7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE

CHEBI:46024

GNF-PF-1011

RTKIYFITIVXBLE-QEQCGCAPSA-N

TSA

Trichostatin

Trichostatin A

Trichostatin A (TSA)

Tricostatin A

UNII-3X2S926L3Z

trichostatin A

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Structure

Formula

C17H22N2O3

Molecular Weight

302.374

Canonical SMILES

C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C

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InChI

InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

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InChIKey

RTKIYFITIVXBLE-QEQCGCAPSA-N

CAS

58880-19-6

Physicochemical Property

logP	2.5793
Rotatable Bonds	6
Heavy Atom Count	22
Polar Areas	69.64
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Complexity	22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 444732

SID: 12013760

ChEMBL ID

CHEMBL99

DrugBank ID

DB04297

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT00285, Histone deacetylase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000090	Schneider 2 Cell Line Info	Drosophila melanogaster (Fruit fly)	1
1	IC50 = 0.6 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00991, Histone deacetylase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000203	T24 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 1000 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	5
1	IC50 = 0.681 nM Bioactivity Info	TI LI LO TS
2	IC50 = 1.5 nM Bioactivity Info	TI LI LO TS
3	IC50 = 5 nM Bioactivity Info	TI LI LO TS
4	IC50 = 9 nM Bioactivity Info	TI LI LO TS
5	IC50 < 10 nM Bioactivity Info	TI LI LO TS
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	4
1	IC50 = 1.9 nM Bioactivity Info	TI LI LO TS
2	IC50 = 19 nM Bioactivity Info	TI LI LO TS
3	IC50 = 36.6 nM Bioactivity Info	TI LI LO TS
4	IC50 = 190 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	8
1	IC50 = 6.96 nM Bioactivity Info	TI LI LO TS
2	IC50 = 9 nM Bioactivity Info	TI LI LO TS
3	IC50 = 9.4 nM Bioactivity Info	TI LI LO TS
4	IC50 = 9.59 nM Bioactivity Info	TI LI LO TS
5	IC50 = 15.8 nM Bioactivity Info	TI LI LO TS
6	IC50 = 17.9 nM Bioactivity Info	TI LI LO TS
7	IC50 = 32 nM Bioactivity Info	TI LI LO TS
8	Ki = 0.64 nM Bioactivity Info	TI LI LO TS
CL000035	NIH 3T3 Cell Line Info	Mus musculus (Mouse)	1
1	IC50 = 21 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.15 nM
2	IC50 = 2 nM
3	IC50 = 2.14 nM
4	IC50 = 2.2 nM
5	IC50 = 2.3 nM
6	IC50 = 3 nM
7	IC50 = 3.3 nM
8	IC50 = 3.511 nM
9	IC50 = 4 nM
10	IC50 = 4.3 nM
11	IC50 = 4.9 nM
12	IC50 = 5 nM
13	IC50 = 5.6 nM
14	IC50 = 6 nM
15	IC50 = 6.22 nM
16	IC50 = 6.7 nM
17	IC50 = 6.89 nM
18	IC50 = 6.9 nM
19	IC50 = 7 nM
20	IC50 = 7.12 nM
21	IC50 = 7.4 nM
22	IC50 = 7.7 nM
23	IC50 = 8.22 nM
24	IC50 = 8.5 nM
25	IC50 = 9.2 nM
26	IC50 = 9.9 nM
27	IC50 = 10 nM
28	IC50 = 10.9 nM
29	IC50 = 12 nM
30	IC50 = 12.44 nM
31	IC50 = 12.5 nM
32	IC50 = 15 nM
33	IC50 = 16 nM
34	IC50 = 20 nM
35	IC50 = 21 nM
36	IC50 = 23 nM
37	IC50 = 24.9 nM
38	IC50 = 26 nM
39	IC50 = 62 nM
40	IC50 = 4740 nM
41	IC50 > 25000 nM
42	Ki = 0.2 nM
43	Ki = 0.23 nM
44	Ki = 0.87 nM

Protein ID: PT03901, Histone deacetylase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000160	A20 Cell Line Info	Mus musculus (Mouse)	2
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
2	Ki = 1.072 nM Bioactivity Info	TI LI LO TS
CL000201	B16-BL6 Cell Line Info	Mus musculus (Mouse)	1
1	IC50 = 19 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1.8 nM
2	IC50 = 1.995 nM
3	IC50 ~ 2 nM

Protein ID: PT02410, Histone deacetylase 11

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 17.3 nM Bioactivity Info	TI LI LO TS
2	IC50 = 10900 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 10.6 nM
2	IC50 = 13.9 nM
3	IC50 = 15 nM
4	IC50 = 15.15 nM
5	IC50 = 15.2 nM
6	IC50 = 25 nM
7	IC50 = 31 nM
8	IC50 = 2110 nM
9	IC50 = 6830 nM

Protein ID: PT00835, Histone deacetylase 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 2.74 nM Bioactivity Info	TI LI LO TS
2	IC50 = 5 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 25 nM Bioactivity Info	TI LI LO TS
2	IC50 = 39.5 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1 nM
2	IC50 = 1.1 nM
3	IC50 = 4 nM
4	IC50 = 6.08 nM
5	IC50 = 10 nM
6	IC50 = 14 nM
7	IC50 = 14.8 nM
8	IC50 = 15 nM
9	IC50 = 18 nM
10	IC50 = 20.5 nM
11	IC50 = 22.95 nM
12	IC50 = 23 nM
13	IC50 = 23.6 nM
14	IC50 = 24 nM
15	IC50 = 25 nM
16	IC50 = 28.2 nM
17	IC50 = 32.1 nM
18	IC50 = 39 nM
19	IC50 = 39.1 nM
20	IC50 = 46.6 nM
21	IC50 = 52 nM
22	IC50 = 68 nM
23	IC50 = 96 nM
24	IC50 = 7600 nM
25	Ki = 0.65 nM
26	Ki = 0.7 nM
27	Ki = 0.76 nM
28	Ki = 1.06 nM

Protein ID: PT00994, Histone deacetylase 4

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	3
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
2	IC50 = 62.9 nM Bioactivity Info	TI LI LO TS
3	IC50 = 200 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 34 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 4420 nM Bioactivity Info	TI LI LO TS
2	IC50 > 1000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 8 nM
2	IC50 = 12 nM
3	IC50 = 12.07 nM
4	IC50 = 12.1 nM
5	IC50 = 29 nM
6	IC50 = 34 nM
7	IC50 = 34.8 nM
8	IC50 = 44 nM
9	IC50 = 85 nM
10	IC50 = 122 nM
11	IC50 = 3800 nM
12	IC50 = 6600 nM
13	IC50 = 7690 nM
14	IC50 = 8439 nM
15	IC50 = 9100 nM
16	Ki = 400 nM
17	Ki = 980 nM
18	Ki = 1400 nM
19	Ki = 14547 nM

Protein ID: PT07313, Histone deacetylase 5

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000201	B16-BL6 Cell Line Info	Mus musculus (Mouse)	1
1	IC50 = 20 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00996, Histone deacetylase 5

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 776 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 6 nM
2	IC50 = 8.08 nM
3	IC50 = 12.5 nM
4	IC50 = 16 nM
5	IC50 = 16.48 nM
6	IC50 = 16.5 nM
7	IC50 = 1090 nM
8	IC50 = 1400 nM
9	IC50 = 6155 nM
10	Ki = 260 nM
11	Ki = 4120 nM

Protein ID: PT01213, Histone deacetylase 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 5.2 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	7
1	IC50 = 0.9 nM Bioactivity Info	TI LI LO TS
2	IC50 = 1.2 nM Bioactivity Info	TI LI LO TS
3	IC50 = 2 nM Bioactivity Info	TI LI LO TS
4	IC50 = 2.11 nM Bioactivity Info	TI LI LO TS
5	IC50 < 10 nM Bioactivity Info	TI LI LO TS
6	IC50 = 16.8 nM Bioactivity Info	TI LI LO TS
7	Ki = 0.58 nM Bioactivity Info	TI LI LO TS
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 83.3 nM Bioactivity Info	TI LI LO TS
2	IC50 = 280 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.4 nM
2	IC50 = 0.419 nM
3	IC50 = 0.42 nM
4	IC50 = 0.8 nM
5	IC50 = 1 nM
6	IC50 = 1.07 nM
7	IC50 = 1.1 nM
8	IC50 = 1.4 nM
9	IC50 = 1.5 nM
10	IC50 = 1.56 nM
11	IC50 = 1.6 nM
12	IC50 = 1.94 nM
13	IC50 = 2 nM
14	IC50 = 2.09 nM
15	IC50 = 2.3 nM
16	IC50 = 2.31 nM
17	IC50 = 2.6 nM
18	IC50 = 3.13 nM
19	IC50 = 3.49 nM
20	IC50 = 3.55 nM
21	IC50 = 4.53 nM
22	IC50 = 5 nM
23	IC50 = 6 nM
24	IC50 = 8.2 nM
25	IC50 = 8.6 nM
26	IC50 = 8.922 nM
27	IC50 = 9 nM
28	IC50 = 9.3 nM
29	IC50 = 11.1 nM
30	IC50 = 13 nM
31	IC50 = 15 nM
32	IC50 = 16.8 nM
33	IC50 = 20 nM
34	IC50 = 38 nM
35	IC50 = 51 nM
36	IC50 = 53 nM
37	IC50 = 56 nM
38	IC50 = 65 nM
39	IC50 = 81 nM
40	IC50 = 91 nM
41	IC50 = 600 nM
42	IC50 = 1210 nM
43	IC50 = 3600 nM
44	Ki = 0.13 nM
45	Ki = 0.99 nM
46	Ki = 1 nM
47	Ki = 3.02 nM

Protein ID: PT03064, Histone deacetylase 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 2.8 nM Bioactivity Info	TI LI LO TS
2	IC50 = 28 nM Bioactivity Info	TI LI LO TS
CL000201	B16-BL6 Cell Line Info	Mus musculus (Mouse)	1
1	IC50 = 28 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 81 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 65 nM

Protein ID: PT01807, Histone deacetylase 7

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 482 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 22 nM
2	IC50 = 22.46 nM
3	IC50 = 22.5 nM
4	IC50 = 139 nM
5	IC50 = 197 nM
6	IC50 = 200 nM
7	IC50 = 2300 nM
8	IC50 = 4170 nM
9	Ki = 195 nM
10	Ki = 300 nM

Protein ID: PT04118, Histone deacetylase 8

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000201	B16-BL6 Cell Line Info	Mus musculus (Mouse)	1
1	IC50 = 40 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01499, Histone deacetylase 8

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	4
1	IC50 = 129 nM Bioactivity Info	TI LI LO TS
2	IC50 = 310 nM Bioactivity Info	TI LI LO TS
3	IC50 = 420 nM Bioactivity Info	TI LI LO TS
4	IC50 = 490 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 25 nM
2	IC50 = 89.5 nM
3	IC50 = 89.53 nM
4	IC50 = 90 nM
5	IC50 = 100 nM
6	IC50 = 125 nM
7	IC50 = 160 nM
8	IC50 = 165 nM
9	IC50 = 170 nM
10	IC50 = 196 nM
11	IC50 = 232 nM
12	IC50 = 280 nM
13	IC50 = 290 nM
14	IC50 = 300 nM
15	IC50 = 314 nM
16	IC50 = 360 nM
17	IC50 = 390 nM
18	IC50 = 427 nM
19	IC50 = 566 nM
20	IC50 = 770 nM
21	IC50 = 790 nM
22	IC50 = 820 nM
23	IC50 = 1020 nM
24	IC50 = 1360 nM
25	IC50 = 1380 nM
26	IC50 = 4550 nM
27	IC50 = 73100 nM
28	Ki = 45 nM
29	Ki = 69.65 nM
30	Ki = 130 nM

Protein ID: PT01946, Histone deacetylase 9

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 > 1000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 20 nM
2	IC50 = 20.1 nM
3	IC50 = 38 nM
4	IC50 = 38.1 nM
5	IC50 = 38.12 nM
6	IC50 = 70.1 nM
7	IC50 = 4920 nM
8	IC50 = 5000 nM
9	Ki = 800 nM

Protein ID: PT01443, Polyamine deacetylase HDAC10

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 1.61 nM Bioactivity Info	TI LI LO TS
2	IC50 = 9 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 5 nM
2	IC50 = 8 nM
3	IC50 = 11.3 nM
4	IC50 = 20 nM
5	IC50 = 20.1 nM
6	IC50 = 22.8 nM
7	IC50 = 31 nM
8	IC50 = 32 nM
9	IC50 = 34.5 nM
10	IC50 = 34.81 nM
11	IC50 = 37.9 nM
12	IC50 = 38.1 nM
13	IC50 = 61 nM
14	IC50 = 71 nM
15	Ki = 7 nM

Protein ID: PT04559, Splicing factor 3B subunit 3

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000202	WiDr Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 577.6 nM Bioactivity Info	TI LI LO TS
CL000118	U-251MG Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 611.2 nM Bioactivity Info	TI LI LO TS

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000067	HCT 116 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 1000 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Trichostatin A )

Drug Name	Trichostatin A
Indication	Solid tumour/cancer Investigative

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han