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Compound Detail

CHEMBL538710

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N#Cc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538710
Phase Preclinical
Structure Type MOL
InChI Key NJUOLWKIAIFTKT-BJMVGYQFSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.74
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O2
MW 264.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.49

Activity Summary

IC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 6.48 6.48 330.0 1
IGROV-1
CHEMBL613984
 IC50 5.57 5.535 2700.0 2
NCI-H460
CHEMBL396
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 330.0 nM 6.48 Inhibition of HDAC2 in human HeLa cells 19084294
IGROV-1 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human IGROV1 cells after 72 hrs 19084294
IGROV-1 IC50 = 3200.0 nM 5.5 Antiproliferative activity against cisplatin-resistant human IGROV1 cells after ... 19084294
NCI-H460 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human H460 cells after 72 hrs 19084294

Literature References

PubMed DOI Target Context # Activities
19084294 10.1016/j.ejmech.2008.11.005 IGROV-1 8
19084294 10.1016/j.ejmech.2008.11.005 Histone deacetylase 6
19084294 10.1016/j.ejmech.2008.11.005 Histone deacetylase 6 6
19084294 10.1016/j.ejmech.2008.11.005 Mus musculus 3
19084294 10.1016/j.ejmech.2008.11.005 Histone deacetylase 2 1
19084294 10.1016/j.ejmech.2008.11.005 NCI-H460 1
19084294 10.1016/j.ejmech.2008.11.005 NB-4 1
19084294 10.1016/j.ejmech.2008.11.005 HCT-116 1

Data from ChEMBL 36 via Core Engine