Compound Detail

CHEMBL5088534

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COc1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5088534
Phase	Preclinical
Structure Type	MOL
InChI Key	JNJKIBAMEQWLLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

6.14

ALogP

HBA

HBD

68.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.58	6.58	266.0	1
A2780S CHEMBL4296398	IC50	6.58	6.58	264.0	1
Raji CHEMBL614628	IC50	6.42	6.42	383.0	1
MCF7 CHEMBL387	IC50	6.37	6.37	432.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	266.0	nM	6.58	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35084853
A2780S	IC50	=	264.0	nM	6.58	Antiproliferative activity against human A2780S cells assessed as reduction in c...	35084853
Raji	IC50	=	383.0	nM	6.42	Antiproliferative activity against human Raji cells assessed as reduction in cel...	35084853
MCF7	IC50	=	432.0	nM	6.37	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	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