Compound Detail

CHEMBL501193

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CNCCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501193
Phase	Preclinical
Structure Type	MOL
InChI Key	NJXFWRPLWLTVMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

2.06

ALogP

HBA

HBD

96.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.15	7.94	0.7	5
P388 CHEMBL389	IC50	9.0	7.85	1.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.7	nM	9.15	Cytotoxicity against human KB3-1 cells after 4 days by MTT assay	18676151
P388	IC50	=	1.0	nM	9.0	Cytotoxicity against mouse P388 cells after 4 days by MTT assay	18676151
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay	18676151
NON-PROTEIN TARGET	IC50	=	18.0	nM	7.75	Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ...	18676151
NON-PROTEIN TARGET	IC50	=	23.0	nM	7.64	Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce...	18676151
P388	IC50	=	200.0	nM	6.7	Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ...	18676151
NON-PROTEIN TARGET	IC50	=	230.0	nM	6.64	Cytotoxicity against human camptothecin-resistant CPT-K5 cells after 4 days by M...	18676151

PubMed	DOI	Target Context	# Activities
18676151	10.1016/j.bmc.2008.06.046	MDA-MB-231	8
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