Compound Detail

CHEMBL527115

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COc1cc2c(=O)n(CCN(C)Cc3ccccc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL527115
Phase	Preclinical
Structure Type	MOL
InChI Key	CGWYTAZNRFDNIX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.5

MW (Da)

3.98

ALogP

HBA

HBD

87.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	7.6	6.575	25.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.46	7.3325	35.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	25.0	nM	7.6	Cytotoxicity against mouse P388 cells after 4 days by MTT assay	18676151
NON-PROTEIN TARGET	IC50	=	35.0	nM	7.46	Cytotoxicity against human KB3-1 cells after 4 days by MTT assay	18676151
NON-PROTEIN TARGET	IC50	=	40.0	nM	7.4	Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay	18676151
NON-PROTEIN TARGET	IC50	=	40.0	nM	7.4	Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ...	18676151
NON-PROTEIN TARGET	IC50	=	85.0	nM	7.07	Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce...	18676151
P388	IC50	=	2800.0	nM	5.55	Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ...	18676151

PubMed	DOI	Target Context	# Activities
18676151	10.1016/j.bmc.2008.06.046	NON-PROTEIN TARGET	5
18676151	10.1016/j.bmc.2008.06.046	P388	2
18676151	10.1016/j.bmc.2008.06.046	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine