Compound Information

General Information of the Compound

Compound ID

CP0007846

Compound Name

N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide

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Structure

Formula

C20H21N3O2

Molecular Weight

335.407

Canonical SMILES

CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO

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InChI

InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)

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InChIKey

GOVYBPLHWIEHEJ-UHFFFAOYSA-N

Physicochemical Property

logP	2.7965
Rotatable Bonds	3
Heavy Atom Count	25
Polar Areas	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Complexity	25

"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: 49850262

SID: 104219998

ChEMBL ID

CHEMBL2018302

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: PT00991, Histone deacetylase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	8
1	IC50 = 718 nM Bioactivity Info	TI LI LO TS
2	IC50 = 967 nM Bioactivity Info	TI LI LO TS
3	IC50 = 1258.93 nM Bioactivity Info	TI LI LO TS
4	IC50 = 1540 nM Bioactivity Info	TI LI LO TS
5	IC50 = 1910 nM Bioactivity Info	TI LI LO TS
6	IC50 = 2490 nM Bioactivity Info	TI LI LO TS
7	IC50 = 2700 nM Bioactivity Info	TI LI LO TS
8	IC50 = 16400 nM Bioactivity Info	TI LI LO TS
CL000162	HeLa S3 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2700 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 > 10000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 144 nM
2	IC50 = 392 nM
3	IC50 = 752 nM
4	IC50 = 1400 nM
5	IC50 = 1910 nM
6	IC50 = 2240 nM
7	IC50 = 2490 nM
8	IC50 = 2700 nM
9	IC50 = 2870 nM
10	IC50 = 2977 nM
11	IC50 = 3200 nM
12	IC50 = 3259 nM
13	IC50 = 7048 nM
14	IC50 = 7582.5 nM
15	IC50 = 8000 nM
16	IC50 = 8100 nM
17	IC50 = 13800 nM
18	IC50 = 14350 nM
19	IC50 = 16400 nM
20	IC50 > 3000 nM
21	IC50 > 5000 nM
22	Ki = 1280 nM
23	Ki = 3823.3 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)	1
1	IC50 > 30000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 3790 nM
2	IC50 = 16000 nM
3	IC50 > 5000 nM
4	IC50 > 30000 nM

Protein ID: PT00835, Histone deacetylase 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000162	HeLa S3 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 3900 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	3
1	IC50 = 9970 nM Bioactivity Info	TI LI LO TS
2	IC50 = 12589.25 nM Bioactivity Info	TI LI LO TS
3	IC50 > 30000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 360 nM
2	IC50 = 3575 nM
3	IC50 = 3900 nM
4	IC50 = 6270 nM
5	IC50 = 8674.5 nM
6	IC50 = 19000 nM
7	IC50 > 3000 nM
8	IC50 > 5000 nM
9	IC50 > 30000 nM

Protein ID: PT00995, Histone deacetylase 3

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000162	HeLa S3 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2900 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 2900 nM Bioactivity Info	TI LI LO TS
2	IC50 > 30000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 155 nM
2	IC50 = 2900 nM
3	IC50 > 3000 nM
4	IC50 > 5000 nM
5	IC50 > 30000 nM

Protein ID: PT01213, Histone deacetylase 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000186	RPMI-8226 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 1090 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	13
1	IC50 = 3.5 nM Bioactivity Info	TI LI LO TS
2	IC50 = 11 nM Bioactivity Info	TI LI LO TS
3	IC50 = 13 nM Bioactivity Info	TI LI LO TS
4	IC50 = 13.7 nM Bioactivity Info	TI LI LO TS
5	IC50 = 14 nM Bioactivity Info	TI LI LO TS
6	IC50 = 15 nM Bioactivity Info	TI LI LO TS
7	IC50 = 21 nM Bioactivity Info	TI LI LO TS
8	IC50 = 30.4 nM Bioactivity Info	TI LI LO TS
9	IC50 = 31 nM Bioactivity Info	TI LI LO TS
10	IC50 = 64.04 nM Bioactivity Info	TI LI LO TS
11	Ki = 3.43 nM Bioactivity Info	TI LI LO TS
12	Ki = 7.56 nM Bioactivity Info	TI LI LO TS
13	Km = 29100 nM Bioactivity Info	TI LI LO TS
CL000162	HeLa S3 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 31 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 100 nM Bioactivity Info	TI LI LO TS
2	IC50 = 2500 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1.9 nM
2	IC50 = 2 nM
3	IC50 = 3.5 nM
4	IC50 = 4 nM
5	IC50 = 4.4 nM
6	IC50 = 9.4 nM
7	IC50 = 11.14 nM
8	IC50 = 13.7 nM
9	IC50 = 14 nM
10	IC50 = 15 nM
11	IC50 = 18 nM
12	IC50 = 20 nM
13	IC50 = 25.76 nM
14	IC50 = 26.35 nM
15	IC50 = 27 nM
16	IC50 = 27.4 nM
17	IC50 = 28.28 nM
18	IC50 = 28.71 nM
19	IC50 = 28.88 nM
20	IC50 = 31 nM
21	IC50 = 78.74 nM
22	IC50 = 854 nM
23	IC50 < 300 nM
24	Ki = 3.3 nM
25	Ki = 4 nM

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)	3
1	IC50 = 330 nM Bioactivity Info	TI LI LO TS
2	IC50 = 333 nM Bioactivity Info	TI LI LO TS
3	IC50 = 854 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 681 nM
2	IC50 = 695 nM
3	IC50 = 755 nM
4	IC50 = 814 nM
5	IC50 = 850 nM
6	IC50 = 854 nM
7	IC50 = 1270 nM
8	IC50 = 1899 nM
9	IC50 = 2340 nM
10	IC50 > 5000 nM
11	Ki = 96.2 nM

Protein ID: PT01443, Polyamine deacetylase HDAC10

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 12.59 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 > 30000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 12.59 nM
2	IC50 = 3710 nM
3	IC50 = 25000 nM
4	IC50 > 30000 nM

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000048	PC-3 Cell Line Info	Homo sapiens (Human)	1
1	GI50 > 5000 nM	TI LI LO TS
CL000067	HCT 116 Cell Line Info	Homo sapiens (Human)	1
1	GI50 > 5000 nM	TI LI LO TS
CL000068	A-549 Cell Line Info	Homo sapiens (Human)	1
1	GI50 > 5000 nM	TI LI LO TS

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han