Compound Detail

CHEMBL5081979

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c1cc(CNc2cc3c(cn2)[nH]c2ccccc23)cc(Oc2ccc3ncccc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5081979
Phase	Preclinical
Structure Type	MOL
InChI Key	CWDQTPLLFGNPAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

6.67

ALogP

HBA

HBD

62.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.19	7.19	64.0	1
A2780S CHEMBL4296398	IC50	7.11	7.11	78.0	1
HeLa CHEMBL399	IC50	7.03	7.03	93.0	1
Raji CHEMBL614628	IC50	6.92	6.92	119.0	1
NCI-H460 CHEMBL396	IC50	6.63	6.63	234.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	64.0	nM	7.19	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35084853
A2780S	IC50	=	78.0	nM	7.11	Antiproliferative activity against human A2780S cells assessed as reduction in c...	35084853
HeLa	IC50	=	93.0	nM	7.03	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35084853
Raji	IC50	=	119.0	nM	6.92	Antiproliferative activity against human Raji cells assessed as reduction in cel...	35084853
NCI-H460	IC50	=	234.0	nM	6.63	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