Compound Detail

CHEMBL4781226

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CNc1nc2ccccc2n2c(-c3ccc(O)c(O)c3)cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781226
Phase	Preclinical
Structure Type	MOL
InChI Key	KOBYYHFBTUBHRR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.3

MW (Da)

3.00

ALogP

HBA

HBD

82.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MeWo CHEMBL613300	IC50	8.52	8.52	3.0	1
A-375 CHEMBL613859	IC50	8.52	8.52	3.0	1
A2058 CHEMBL613503	IC50	8.4	8.4	4.0	1
IPC-298 CHEMBL1075480	IC50	7.4	7.4	40.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	3.0	nM	8.52	Antiproliferative activity against human A-375 cells assessed as reduction in ce...	33309473
MeWo	IC50	=	3.0	nM	8.52	Antiproliferative activity against human MeWo cells assessed as reduction in cel...	33309473
A2058	IC50	=	4.0	nM	8.4	Antiproliferative activity against human A2058 cells assessed as reduction in ce...	33309473
IPC-298	IC50	=	40.0	nM	7.4	Antiproliferative activity against human IPC-298 cells assessed as reduction in ...	33309473

PubMed	DOI	Target Context	# Activities
33309473	10.1016/j.ejmech.2020.113031	A-375	24
33309473	10.1016/j.ejmech.2020.113031	ADMET	10
33309473	10.1016/j.ejmech.2020.113031	Unchecked	2
33309473	10.1016/j.ejmech.2020.113031	MeWo	1
33309473	10.1016/j.ejmech.2020.113031	A2058	1
33309473	10.1016/j.ejmech.2020.113031	IPC-298	1

Data from ChEMBL 36 via Core Engine