Compound Detail

CHEMBL455715

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COc1cc2cc(C(=O)NCCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455715
Phase	Preclinical
Structure Type	MOL
InChI Key	BYTUETJSWCTJIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

3.58

ALogP

HBA

HBD

82.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	7.82	7.2	15.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.57	6.756	27.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	15.0	nM	7.82	Cytotoxicity against mouse P388 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	27.0	nM	7.57	Cytotoxicity against human KB3-1 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	35.0	nM	7.46	Cytotoxicity against human RPMI8402 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Cytotoxicity against human KBH5.0 cells by MTT method	18771930
P388	IC50	=	260.0	nM	6.58	Cytotoxicity against camptothecin-resistant mouse P388 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	630.0	nM	6.2	Cytotoxicity against camptothecin-resistant human CPT-K5 cells by MTT method	18771930
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Cytotoxicity against human KBV1 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