Compound Detail

CHEMBL3286811

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COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3286811
Phase	Preclinical
Structure Type	MOL
InChI Key	RXGKFHNEIKQBGI-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.4

MW (Da)

2.99

ALogP

HBA

HBD

113.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.01

Ki 1 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	Ki	9.15	9.15	0.7	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.01	7.645	9.7	2

Parameter	Value	Units	Species
CL	41.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	Ki	=	0.7	nM	9.15	Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109...	24819116
ALK tyrosine kinase receptor	IC50	=	9.7	nM	8.01	Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as...	24819116
ALK tyrosine kinase receptor	IC50	=	53.0	nM	7.28	Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell...	24819116

PubMed	DOI	Target Context	# Activities
24819116	10.1021/jm500261q	ALK tyrosine kinase receptor	4
24819116	10.1021/jm500261q	No relevant target	1
24819116	10.1021/jm500261q	Liver microsome	1
24819116	10.1021/jm500261q	MDCK	1

Data from ChEMBL 36 via Core Engine