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Compound Detail

CHEMBL5079646

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COc1cccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079646
Phase Preclinical
Structure Type MOL
InChI Key GAVSXVWVXMCZJI-MDZDMXLPSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.05
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2S
MW 351.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

IC50 11 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.25 6.25 560.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.24 6.24 580.0 1
HCT-116
CHEMBL394
 IC50 5.41 5.41 3910.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.31 5.31 4870.0 1
MCF7
CHEMBL387
 IC50 5.22 5.22 6050.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7640.0 1
Unchecked
CHEMBL612545
 IC50 5.07 5.035 8560.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.02 5.02 9530.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.87 4.87 13370.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.87 4.87 13520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 560.0 nM 6.25 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 35043615
Histone deacetylase IC50 = 580.0 nM 6.24 Inhibition of HDAC in human HeLa nuclear extracts using fluorometric substrate i... 35043615
HCT-116 IC50 = 3910.0 nM 5.41 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35043615
Histone deacetylase 3 IC50 = 4870.0 nM 5.31 Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect... 35043615
MCF7 IC50 = 6050.0 nM 5.22 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35043615
A549 IC50 = 7640.0 nM 5.12 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35043615
Unchecked IC50 = 8560.0 nM 5.07 Antiproliferative activity against human YCC-11 cells assessed as cell growth in... 35043615
Histone deacetylase 6 IC50 = 9530.0 nM 5.02 Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculov... 35043615
Unchecked IC50 = 9910.0 nM 5.0 Antiproliferative activity against human YCC3/7 cells assessed as cell growth in... 35043615
Histone deacetylase 1 IC50 = 13520.0 nM 4.87 Inhibition of recombinant human HDAC1 expressed in baculovirus expression system... 35043615
Histone deacetylase 8 IC50 = 13370.0 nM 4.87 Inhibition of full length recombinant human C-terminal His tagged HDAC8 expresse... 35043615

Literature References

PubMed DOI Target Context # Activities
35043615 10.1021/acs.jmedchem.1c01863 Unchecked 3
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 2
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 1 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 3 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 6 1
35043615 10.1021/acs.jmedchem.1c01863 Histone deacetylase 8 1
35043615 10.1021/acs.jmedchem.1c01863 HCT-116 1
35043615 10.1021/acs.jmedchem.1c01863 A549 1
35043615 10.1021/acs.jmedchem.1c01863 MCF7 1
35043615 10.1021/acs.jmedchem.1c01863 Jurkat 1
35043615 10.1021/acs.jmedchem.1c01863 B16-F10 1

Data from ChEMBL 36 via Core Engine