Compound Detail

CHEMBL494536

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COc1cc2c(C(=O)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494536
Phase	Preclinical
Structure Type	MOL
InChI Key	FPHZFKDORFNABO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

3.99

ALogP

HBA

HBD

70.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.42	6.255	380.0	4
P388 CHEMBL389	IC50	6.32	6.32	480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	380.0	nM	6.42	Cytotoxicity against BCRP overexpressing human KBH5.0 cells after 4 days by MTT ...	19303306
P388	IC50	=	480.0	nM	6.32	Cytotoxicity against mouse P388 cells after 4 days by MTT method	19303306
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human RPMI8402 cells after 4 days by MTT method	19303306
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human KB3-1 cells after 4 days by MTT method	19303306
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Cytotoxicity against MDR1 overexpressing human KBV1 cells after 4 days by MTT me...	19303306

PubMed	DOI	Target Context	# Activities
19303306	10.1016/j.bmc.2009.02.023	NON-PROTEIN TARGET	5
19303306	10.1016/j.bmc.2009.02.023	P388	2
19303306	10.1016/j.bmc.2009.02.023	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine