Compound Detail

CHEMBL241549

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL241549
Phase	Preclinical
Structure Type	MOL
InChI Key	LTTVDXWGUVFJHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

3.07

ALogP

HBA

HBD

99.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.7

EC50 2 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.7	6.7	200.0	1
HCT-116 CHEMBL394	IC50	6.4	6.4	400.0	1
T-24 CHEMBL614774	EC50	6.22	6.11	600.0	2
HMEC CHEMBL614734	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	200.0	nM	6.7	Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells	17977726
HCT-116	IC50	=	400.0	nM	6.4	Antiproliferative activity against human HCT116 cells by MTT assay	17977726
T-24	EC50	=	600.0	nM	6.22	Induction of p21WAF1/Cip1 expression in human T24 cells assessed as tubulin leve...	17977726
T-24	EC50	=	1000.0	nM	6.0	Induction of histone H4 acetylation in human T24 cells after 16 hrs by immunoblo...	17977726
HMEC	IC50	=	25000.0	nM	4.6	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