Compound Detail

CHEMBL398394

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Nc1ccccc1NC(=O)c1ccc(CC2Cc3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398394
Phase	Preclinical
Structure Type	MOL
InChI Key	YFWNJSPBMVKFTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

4.12

ALogP

HBA

HBD

72.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.0

EC50 1 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.0	7.0	100.0	1
HCT-116 CHEMBL394	IC50	6.22	6.22	600.0	1
T-24 CHEMBL614774	EC50	5.7	5.7	2000.0	1
HMEC CHEMBL614734	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	100.0	nM	7.0	Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells	17977726
HCT-116	IC50	=	600.0	nM	6.22	Antiproliferative activity against human HCT116 cells by MTT assay	17977726
T-24	EC50	=	2000.0	nM	5.7	Induction of p21WAF1/Cip1 expression in human T24 cells assessed as tubulin leve...	17977726
HMEC	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human HMEC cells by MTT assay	17977726

PubMed	DOI	Target Context	# Activities
17977726	10.1016/j.bmcl.2007.10.050	HCT-116	3
17977726	10.1016/j.bmcl.2007.10.050	T-24	2
17977726	10.1016/j.bmcl.2007.10.050	Histone deacetylase 1	1
17977726	10.1016/j.bmcl.2007.10.050	HMEC	1

Data from ChEMBL 36 via Core Engine