Compound Detail

CHEMBL400213

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Cc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)Nc2ccccc2N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL400213
Phase	Preclinical
Structure Type	MOL
InChI Key	UNYSHAZVCIFGCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

3.59

ALogP

HBA

HBD

90.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.0

IC50 2 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.1	7.1	80.0	1
HCT-116 CHEMBL394	IC50	6.22	6.22	600.0	1
T-24 CHEMBL614774	EC50	6.0	5.85	1000.0	2

Parameter	Value	Units	Species
F	16.0	%	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	80.0	nM	7.1	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	=	1000.0	nM	6.0	Induction of histone H4 acetylation in human T24 cells after 16 hrs by immunoblo...	17977726
T-24	EC50	=	2000.0	nM	5.7	Induction of p21WAF1/Cip1 expression in human T24 cells assessed as tubulin leve...	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	Rattus norvegicus	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