Compound Detail

CHEMBL4576520

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COc1ccccc1NC(=O)c1ccc(CNc2c3ccccc3nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4576520
Phase	Preclinical
Structure Type	MOL
InChI Key	WSHNKBPGITVTFJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

6.26

ALogP

HBA

HBD

63.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.04	6.04	910.0	1
CCRF-CEM CHEMBL382	IC50	5.89	5.89	1280.0	1
U-937 CHEMBL612794	IC50	5.83	5.83	1490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	910.0	nM	6.04	Antiproliferative against human K562 cells incubated for 72 hrs by MTT assay	31635931
CCRF-CEM	IC50	=	1280.0	nM	5.89	Antiproliferative against human CCRF-CEM cells incubated for 72 hrs by MTT assay	31635931
U-937	IC50	=	1490.0	nM	5.83	Antiproliferative against human U937 cells incubated for 72 hrs by MTT assay	31635931

PubMed	DOI	Target Context	# Activities
31635931	10.1016/j.bmcl.2019.126714	CCRF-CEM	1
31635931	10.1016/j.bmcl.2019.126714	K562	1
31635931	10.1016/j.bmcl.2019.126714	U-937	1

Data from ChEMBL 36 via Core Engine