Compound Detail

CHEMBL55955

Enter ChEMBL ID:

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

O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55955
Phase	Preclinical
Structure Type	MOL
InChI Key	JNAUXWHKZZFQDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.6

MW (Da)

-0.73

ALogP

HBA

HBD

186.1

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	7.09	7.015	82.0	2
CH1 CHEMBL614455	IC50	6.52	6.475	300.0	2
Homo sapiens CHEMBL372	IC50	5.92	5.885	1200.0	2
SK-OV-3 CHEMBL614925	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	82.0	nM	7.09	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
A2780	IC50	=	115.0	nM	6.94	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
CH1	IC50	=	300.0	nM	6.52	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
CH1	IC50	=	370.0	nM	6.43	Growth inhibition against CH-1 cisplatin resistant 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	=	1400.0	nM	5.85	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
SK-OV-3	IC50	=	1500.0	nM	5.82	Growth inhibition against SKOV3 wild-type ovarian cell lines	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