Compound Detail

CHEMBL494534

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COc1cc2c(CCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494534
Phase	Preclinical
Structure Type	MOL
InChI Key	HRYRXGWRJOUQSL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.39

ALogP

HBA

HBD

53.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.6	7.146	25.0	5
P388 CHEMBL389	IC50	7.52	7.02	30.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	25.0	nM	7.6	Cytotoxicity against human KB3-1 cells after 4 days by MTT method	19303306
P388	IC50	=	30.0	nM	7.52	Cytotoxicity against mouse P388 cells after 4 days by MTT method	19303306
NON-PROTEIN TARGET	IC50	=	30.0	nM	7.52	Cytotoxicity against human RPMI8402 cells after 4 days by MTT method	19303306
NON-PROTEIN TARGET	IC50	=	70.0	nM	7.16	Cytotoxicity against BCRP overexpressing human KBH5.0 cells after 4 days by MTT ...	19303306
NON-PROTEIN TARGET	IC50	=	80.0	nM	7.1	Cytotoxicity against MDR1 overexpressing human KBV1 cells after 4 days by MTT me...	19303306
P388	IC50	=	300.0	nM	6.52	Cytotoxicity against camptothecin-resistant mouse P388 cells after 4 days by MTT...	19303306
NON-PROTEIN TARGET	IC50	=	450.0	nM	6.35	Cytotoxicity against camptothecin-resistant human CPT-K5 cells after 4 days by M...	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