Compound Detail

CHEMBL55064

Enter ChEMBL ID:

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

O=C1c2ccccc2C(=O)c2c(NCCN(CCCl)CCCl)ccc(NCCN(CCCl)CCCl)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55064
Phase	Preclinical
Structure Type	MOL
InChI Key	GBEVJGPMDGMTKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.4

MW (Da)

4.85

ALogP

HBA

HBD

64.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	7.29	7.155	51.0	2
CH1 CHEMBL614455	IC50	7.11	7.075	78.0	2
SK-OV-3 CHEMBL614925	IC50	6.07	6.07	860.0	1
Homo sapiens CHEMBL372	IC50	5.92	5.82	1200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	51.0	nM	7.29	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
CH1	IC50	=	78.0	nM	7.11	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
CH1	IC50	=	92.0	nM	7.04	Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines	15027879
A2780	IC50	=	96.0	nM	7.02	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
SK-OV-3	IC50	=	860.0	nM	6.07	Growth inhibition against SKOV3 wild-type ovarian cell lines	15027879
Homo sapiens	IC50	=	1200.0	nM	5.92	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
Homo sapiens	IC50	=	1900.0	nM	5.72	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