Compound Detail

CHEMBL55845

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CN(C)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55845
Phase	Preclinical
Structure Type	MOL
InChI Key	PZFIYRMLBPJIHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

1.18

ALogP

HBA

HBD

125.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	8.3	8.3	5.0	2
CH1 CHEMBL614455	IC50	7.62	7.485	24.0	2
SK-OV-3 CHEMBL614925	IC50	6.52	6.52	300.0	1
Homo sapiens CHEMBL372	IC50	6.0	5.86	1000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	5.0	nM	8.3	Growth inhibition against A2780 wild-type ovarian cell lines	15027879
A2780	IC50	=	5.0	nM	8.3	Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines	15027879
CH1	IC50	=	24.0	nM	7.62	Growth inhibition against CH-1 wild-type ovarian cell lines	15027879
CH1	IC50	=	45.0	nM	7.35	Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines	15027879
SK-OV-3	IC50	=	300.0	nM	6.52	Growth inhibition against SKOV3 wild-type ovarian cell lines	15027879
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	=	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