Compound Detail

CHEMBL454886

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COc1cc2cc(CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454886
Phase	Preclinical
Structure Type	MOL
InChI Key	NCLMXJAZCFLBRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

4.35

ALogP

HBA

HBD

53.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.22	6.586	60.0	5
P388 CHEMBL389	IC50	7.0	6.35	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	60.0	nM	7.22	Cytotoxicity against human KB3-1 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against human RPMI8402 cells by MTT method	18771930
P388	IC50	=	100.0	nM	7.0	Cytotoxicity against mouse P388 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	250.0	nM	6.6	Cytotoxicity against human KBV1 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	290.0	nM	6.54	Cytotoxicity against human KBH5.0 cells by MTT method	18771930
P388	IC50	=	2000.0	nM	5.7	Cytotoxicity against camptothecin-resistant mouse P388 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	2700.0	nM	5.57	Cytotoxicity against camptothecin-resistant human CPT-K5 cells by MTT method	18771930

PubMed	DOI	Target Context	# Activities
18771930	10.1016/j.bmc.2008.08.018	NON-PROTEIN TARGET	5
18771930	10.1016/j.bmc.2008.08.018	P388	2
18771930	10.1016/j.bmc.2008.08.018	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine