Compound Detail

CHEMBL3286824

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Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3286824
Phase	Preclinical
Structure Type	MOL
InChI Key	BOSKQVUEUWJLFT-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

2.63

ALogP

HBA

HBD

99.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.81

Ki 2 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.77	7.49	17.0	2
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.81	6.36	156.0	2

Parameter	Value	Units	Species
CL	9.7	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	=	17.0	nM	7.77	Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to...	24819116
ALK tyrosine kinase receptor	Ki	=	61.0	nM	7.21	Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109...	24819116
ALK tyrosine kinase receptor	IC50	=	156.0	nM	6.81	Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as...	24819116
ALK tyrosine kinase receptor	IC50	=	1230.0	nM	5.91	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