Compound Information

General Information of the Compound

Compound ID

CP0003580

Compound Name

Faridak

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Synonyms

(E)-N-HYDROXY-3-(4-{[2-(2-METHYL-1H-INDOL-3-YL)-ETHYLAMINO]-METHYL}-PHENYL)-ACRYLAMIDE

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

Faridak

LBH 589

LBH-589

LBH-589B

LBH589

NVP-LBH-589

NVP-LBH589

Panobinostat

Panobinostat, NVP-LBH589, LBH589

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Structure

Formula

C21H23N3O2

Molecular Weight

349.434

Canonical SMILES

Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1

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InChI

InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

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InChIKey

FPOHNWQLNRZRFC-ZHACJKMWSA-N

CAS

404950-80-7

Physicochemical Property

logP	3.32722
Rotatable Bonds	7
Heavy Atom Count	26
Polar Areas	77.15
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Complexity	26

"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: 6918837

SID: 15274143

ChEMBL ID

CHEMBL483254

DrugBank ID

DB06603

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 = 1.8 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 3.3 nM

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)	2
1	IC50 = 1 nM Bioactivity Info	TI LI LO TS
2	IC50 = 1.26 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2.5 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 7.03 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.5 nM
2	IC50 = 1 nM
3	IC50 = 1.4 nM
4	IC50 = 1.778 nM
5	IC50 = 1.809 nM
6	IC50 = 2.123 nM
7	IC50 = 2.143 nM
8	IC50 = 2.5 nM
9	IC50 = 6.8 nM
10	IC50 < 15 nM
11	IC50 = 15 nM
12	IC50 = 20 nM
13	IC50 = 26 nM
14	IC50 < 300 nM
15	Ki = 0.54 nM
16	Ki = 1 nM
17	Ki = 2.5 nM
18	Ki = 3 nM

Protein ID: PT02410, Histone deacetylase 11

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 121 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 4112 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1.6 nM
2	IC50 = 2.7 nM
3	IC50 = 4112 nM
4	Ki = 3.5 nM
5	Ki = 1200 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 nM Bioactivity Info	TI LI LO TS
2	IC50 = 3.28 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 13 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 22.83 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 3 nM
2	IC50 = 6.8 nM
3	IC50 = 13.2 nM
4	IC50 = 136 nM
5	IC50 < 300 nM
6	Ki = 0.65 nM
7	Ki = 0.7 nM
8	Ki = 1.9 nM
9	Ki = 22 nM

Protein ID: PT00995, Histone deacetylase 3

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 2.1 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 5.83 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1.5 nM
2	IC50 = 2 nM
3	IC50 = 2.1 nM
4	IC50 < 15 nM
5	IC50 = 15 nM
6	IC50 = 60 nM
7	IC50 < 300 nM
8	Ki = 1.1 nM
9	Ki = 2.3 nM
10	Ki = 2.4 nM

Protein ID: PT00994, Histone deacetylase 4

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 200 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 337.8 nM Bioactivity Info	TI LI LO TS
2	IC50 = 373 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 10390 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 26.7 nM
2	IC50 = 203 nM
3	IC50 = 338 nM
4	IC50 = 480 nM
5	IC50 < 300 nM
6	Ki = 0.6 nM
7	Ki = 170 nM
8	Ki = 550 nM

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)	3
1	IC50 = 92 nM Bioactivity Info	TI LI LO TS
2	IC50 = 190.3 nM Bioactivity Info	TI LI LO TS
3	IC50 > 20000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 7.8 nM
2	IC50 = 190 nM
3	IC50 = 195.6 nM
4	IC50 = 290 nM
5	IC50 < 300 nM
6	Ki = 0.7 nM
7	Ki = 57 nM
8	Ki = 80 nM

Protein ID: PT01213, Histone deacetylase 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000072	A2780 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 150.71 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
2	IC50 = 4.16 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 6.09 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 11 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 2.5 nM
2	IC50 = 4 nM
3	IC50 = 5.6 nM
4	IC50 = 10.5 nM
5	IC50 < 15 nM
6	IC50 = 15 nM
7	IC50 = 123.8 nM
8	IC50 = 130 nM
9	IC50 < 300 nM
10	Ki = 0.7 nM
11	Ki = 1.5 nM
12	Ki = 54 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)	3
1	IC50 = 2830 nM Bioactivity Info	TI LI LO TS
2	IC50 = 4354 nM Bioactivity Info	TI LI LO TS
3	IC50 > 20000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 8.2 nM
2	IC50 = 531 nM
3	IC50 = 4354 nM
4	Ki = 2.3 nM
5	Ki = 630 nM
6	Ki = 4550 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 = 4.86 nM Bioactivity Info	TI LI LO TS
2	IC50 = 231 nM Bioactivity Info	TI LI LO TS
3	IC50 = 280 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 19.79 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 5 nM
2	IC50 = 277 nM
3	IC50 = 550 nM
4	IC50 = 1780 nM
5	IC50 = 1864 nM
6	IC50 < 300 nM
7	Ki = 22 nM
8	Ki = 105 nM
9	Ki = 170 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)	3
1	IC50 = 887.8 nM Bioactivity Info	TI LI LO TS
2	IC50 = 2680 nM Bioactivity Info	TI LI LO TS
3	IC50 > 20000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 5.7 nM
2	IC50 = 888 nM
3	IC50 = 922.2 nM
4	Ki = 1.2 nM
5	Ki = 830 nM
6	Ki = 3200 nM

Protein ID: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform

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 > 10000 nM Bioactivity Info	TI LI LO TS

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)	1
1	IC50 = 4.45 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 10.24 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 2.1 nM
2	IC50 = 2.3 nM
3	IC50 = 4 nM
4	Ki = 5.1 nM
5	Ki = 31 nM

Protein ID: PT04279, Protein Tat

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000852	J-Lat 10.6 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 130 nM Bioactivity Info	TI LI LO TS

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	CC50 = 28 nM	TI LI LO TS
CL000007	HT-29 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 37.55 nM	TI LI LO TS
CL000063	Hep-G2 Cell Line Info	Homo sapiens (Human)	1
1	CC50 < 78 nM	TI LI LO TS
CL000078	T-47D Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 6.98 nM	TI LI LO TS
CL000157	NCI-H1975 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 17.51 nM	TI LI LO TS
CL000216	NCI-N87 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 8.42 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Panobinostat )

Drug Name	Panobinostat
Company	Novartis
Indication	Multiple myeloma Approved Type-2 diabetes Phase 3 Primary myelofibrosis Phase 2
Target(s)	Histone deacetylase 1 (HDAC1) Target Info Inhibitor

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han