Compound Detail

CHEMBL5088801

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c1cncc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5088801
Phase	Preclinical
Structure Type	MOL
InChI Key	BSXNNSQEAMICFE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

5.52

ALogP

HBA

HBD

62.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.82	6.82	153.0	1
HeLa CHEMBL399	IC50	6.68	6.68	209.0	1
A2780S CHEMBL4296398	IC50	6.64	6.64	229.0	1
NCI-H460 CHEMBL396	IC50	6.48	6.48	333.0	1
Raji CHEMBL614628	IC50	6.48	6.48	333.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	153.0	nM	6.82	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35084853
HeLa	IC50	=	209.0	nM	6.68	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35084853
A2780S	IC50	=	229.0	nM	6.64	Antiproliferative activity against human A2780S cells assessed as reduction in c...	35084853
Raji	IC50	=	333.0	nM	6.48	Antiproliferative activity against human Raji cells assessed as reduction in cel...	35084853
NCI-H460	IC50	=	333.0	nM	6.48	Antiproliferative activity against human NCI-H460 cells assessed as reduction in...	35084853

PubMed	DOI	Target Context	# Activities
35084853	10.1021/acs.jmedchem.1c02159	MCF7	1
35084853	10.1021/acs.jmedchem.1c02159	HeLa	1
35084853	10.1021/acs.jmedchem.1c02159	Raji	1
35084853	10.1021/acs.jmedchem.1c02159	NCI-H460	1
35084853	10.1021/acs.jmedchem.1c02159	A2780S	1

Data from ChEMBL 36 via Core Engine