Compound Detail

CHEMBL53117

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CN(CCCl)CCNc1ccc(NCCN(C)CCCl)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL53117
Phase	Preclinical
Structure Type	MOL
InChI Key	JWQGDHJFBTUKBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.4

MW (Da)

3.63

ALogP

HBA

HBD

64.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	6.96	6.9	110.0	2
A2780 CHEMBL614004	IC50	6.87	6.66	135.0	2
SK-OV-3 CHEMBL614925	IC50	6.11	6.11	770.0	1
Homo sapiens CHEMBL372	IC50	5.89	5.735	1300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	110.0	nM	6.96	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
A2780	IC50	=	135.0	nM	6.87	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
CH1	IC50	=	145.0	nM	6.84	Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines	15027879
A2780	IC50	=	355.0	nM	6.45	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
SK-OV-3	IC50	=	770.0	nM	6.11	Growth inhibition against SKOV3 wild-type ovarian cell lines	15027879
Homo sapiens	IC50	=	1300.0	nM	5.89	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
Homo sapiens	IC50	=	2600.0	nM	5.58	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