Compound Detail

CHEMBL51686

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O=C1c2ccccc2C(=O)c2c(NCCCN(CCCl)CCCl)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51686
Phase	Preclinical
Structure Type	MOL
InChI Key	WKGLTSLVVYCCON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.3

MW (Da)

4.04

ALogP

HBA

HBD

49.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	6.73	6.495	185.0	2
A2780 CHEMBL614004	IC50	6.39	6.29	410.0	2
Homo sapiens CHEMBL372	IC50	5.8	5.67	1600.0	2
SK-OV-3 CHEMBL614925	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	185.0	nM	6.73	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
A2780	IC50	=	410.0	nM	6.39	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
CH1	IC50	=	550.0	nM	6.26	Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines	15027879
A2780	IC50	=	640.0	nM	6.19	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
Homo sapiens	IC50	=	1600.0	nM	5.8	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
SK-OV-3	IC50	=	1900.0	nM	5.72	Growth inhibition against SKOV3 wild-type ovarian cell lines	15027879
Homo sapiens	IC50	=	2900.0	nM	5.54	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879

PubMed	DOI	Target Context	# Activities
15027879	10.1021/jm031070u	A2780	2
15027879	10.1021/jm031070u	Homo sapiens	2
15027879	10.1021/jm031070u	CH1	2
15027879	10.1021/jm031070u	SK-OV-3	1

Data from ChEMBL 36 via Core Engine