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Compound Detail

CHEMBL4538745

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COc1ccc2c(=O)n(-c3ccccc3Cl)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538745
Phase Preclinical
Structure Type MOL
InChI Key NACIRZNEXPMXBY-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

543.0
MW (Da)
6.17
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23ClN4O3S
MW 543.05
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.58

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.42 6.42 380.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.21 6.21 610.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.08 6.08 830.0 1
HeLa
CHEMBL399
 IC50 5.88 5.88 1320.0 1
SMMC-7721
CHEMBL613831
 IC50 5.67 5.67 2160.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2380.0 1
NIH3T3
CHEMBL614822
 IC50 5.47 5.47 3390.0 1
A-375
CHEMBL613859
 IC50 5.46 5.46 3510.0 1
A549
CHEMBL392
 IC50 5.2 5.2 6270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 380.0 nM 6.42 Inhibition of human recombinant His-tagged HDAC1 (482 residues) expressed in bac... 31003060
Histone deacetylase 2 IC50 = 610.0 nM 6.21 Inhibition of human recombinant His-tagged HDAC2 (1 to 582 residues) expressed i... 31003060
Histone deacetylase IC50 = 830.0 nM 6.08 Inhibition of HDAC in human HeLa cell nuclear extract using fluor-de-lys-green a... 31003060
HeLa IC50 = 1320.0 nM 5.88 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31003060
SMMC-7721 IC50 = 2160.0 nM 5.67 Antiproliferative activity against human SMMC7721 cells assessed as reduction in... 31003060
HCT-116 IC50 = 2380.0 nM 5.62 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31003060
NIH3T3 IC50 = 3390.0 nM 5.47 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... 31003060
A-375 IC50 = 3510.0 nM 5.46 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31003060
A549 IC50 = 6270.0 nM 5.2 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31003060

Literature References

PubMed DOI Target Context # Activities
31003060 10.1016/j.ejmech.2019.04.017 SMMC-7721 28
31003060 10.1016/j.ejmech.2019.04.017 A-375 3
31003060 10.1016/j.ejmech.2019.04.017 HeLa 3
31003060 10.1016/j.ejmech.2019.04.017 A549 3
31003060 10.1016/j.ejmech.2019.04.017 HCT-116 3
31003060 10.1016/j.ejmech.2019.04.017 Histone deacetylase 2 2
31003060 10.1016/j.ejmech.2019.04.017 Unchecked 2
31003060 10.1016/j.ejmech.2019.04.017 Histone deacetylase 1 1
31003060 10.1016/j.ejmech.2019.04.017 Histone deacetylase 6 1
31003060 10.1016/j.ejmech.2019.04.017 NIH3T3 1
31003060 10.1016/j.ejmech.2019.04.017 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine