Compound Detail

CHEMBL2158527

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158527
Phase	Preclinical
Structure Type	MOL
InChI Key	FXEXWMOKUBELTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

4.01

ALogP

HBA

HBD

100.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.0	8.0	10.0	1
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387	IC50	7.4	7.4	40.0	1

Parameter	Value	Units	Species
T1/2	0.3667	hr	Rattus norvegicus
T1/2	0.1167	hr	Homo sapiens
T1/2	0.6667	hr	Mus musculus
T1/2	0.08333	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	10.0	nM	8.0	Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in S...	22141319
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	IC50	=	40.0	nM	7.4	Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based...	22141319

PubMed	DOI	Target Context	# Activities
22141319	10.1021/jm2010767	Liver microsomes	2
22141319	10.1021/jm2010767	NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)	1
22141319	10.1021/jm2010767	ALK tyrosine kinase receptor	1
22141319	10.1021/jm2010767	Liver	1
22141319	10.1021/jm2010767	ADMET	1

Data from ChEMBL 36 via Core Engine