Compound Detail

CHEMBL1958388

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CC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1958388
Phase	Preclinical
Structure Type	MOL
InChI Key	VFBQJDYMKKWUQJ-QLKAYGNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.9

MW (Da)

3.74

ALogP

HBA

HBD

87.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.47	5.47	3400.0	1
BXPC-3 CHEMBL614530	IC50	5.39	5.39	4100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.06	5.06	8700.0	1
SK-OV-3 CHEMBL614925	IC50	4.94	4.94	11400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	3400.0	nM	5.47	Antitumor activity against human A2780 cells co-cultured with mesothelial cell m...	22326395
BXPC-3	IC50	=	4100.0	nM	5.39	Antitumor activity against human BxPC3 cells co-cultured with mesothelial cell m...	22326395
NON-PROTEIN TARGET	IC50	=	8700.0	nM	5.06	Antitumor activity against human SU86 cells co-cultured with mesothelial cell mo...	22326395
SK-OV-3	IC50	=	11400.0	nM	4.94	Antitumor activity against human SKOV3 cells co-cultured with mesothelial cell m...	22326395

PubMed	DOI	Target Context	# Activities
22326395	10.1016/j.bmcl.2012.01.085	SK-OV-3	3
22326395	10.1016/j.bmcl.2012.01.085	NON-PROTEIN TARGET	2
22326395	10.1016/j.bmcl.2012.01.085	BXPC-3	2
22326395	10.1016/j.bmcl.2012.01.085	A2780	2

Data from ChEMBL 36 via Core Engine