Compound Detail

CHEMBL54868

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O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL54868
Phase	Preclinical
Structure Type	MOL
InChI Key	FCEQXEPJANMTHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.6

MW (Da)

0.64

ALogP

HBA

HBD

145.6

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	6.0	5.98	1000.0	2
CH1 CHEMBL614455	IC50	5.66	5.64	2200.0	2
A2780 CHEMBL614004	IC50	5.47	5.465	3400.0	2
SK-OV-3 CHEMBL614925	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	1000.0	nM	6.0	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
Homo sapiens	IC50	=	1100.0	nM	5.96	Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line)	15027879
CH1	IC50	=	2200.0	nM	5.66	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
CH1	IC50	=	2400.0	nM	5.62	Compound was evaluated for growth inhibition against CH1cisR wild-type ovarian c...	15027879
A2780	IC50	=	3400.0	nM	5.47	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
A2780	IC50	=	3500.0	nM	5.46	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
SK-OV-3	IC50	=	6700.0	nM	5.17	Compound was evaluated for growth inhibition against SKOV3 wild-type ovarian cel...	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