Compound Detail

CHEMBL487130

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CCCCn1c(=O)c2ccc(NC(=O)CN(C)C)cc2c2cnc3cc4c(cc3c21)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487130
Phase	Preclinical
Structure Type	MOL
InChI Key	DFAQXQVGLQNYKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

3.73

ALogP

HBA

HBD

85.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-8226 CHEMBL614882	IC50	6.52	6.52	300.0	1
P388 CHEMBL389	IC50	6.22	6.22	600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.05	5.8233	900.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-8226	IC50	=	300.0	nM	6.52	Cytotoxicity against human RPMI8226 cells by MTT method	19012996
P388	IC50	=	600.0	nM	6.22	Cytotoxicity against mouse P388 cells by MTT method	19012996
NON-PROTEIN TARGET	IC50	=	900.0	nM	6.05	Cytotoxicity against human KB3-1 cells by MTT method	19012996
NON-PROTEIN TARGET	IC50	=	1900.0	nM	5.72	Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ...	19012996
NON-PROTEIN TARGET	IC50	=	2000.0	nM	5.7	Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 by...	19012996

PubMed	DOI	Target Context	# Activities
19012996	10.1016/j.ejmech.2008.09.048	NON-PROTEIN TARGET	3
19012996	10.1016/j.ejmech.2008.09.048	RPMI-8226	1
19012996	10.1016/j.ejmech.2008.09.048	P388	1
19012996	10.1016/j.ejmech.2008.09.048	Unchecked	1

Data from ChEMBL 36 via Core Engine