Compound Detail

CHEMBL3286825

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COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3286825
Phase	Preclinical
Structure Type	MOL
InChI Key	WIMIQKULKCAFMS-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.4

MW (Da)

2.94

ALogP

HBA

HBD

95.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.74

Ki 1 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	Ki	10.0	10.0	0.1	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.74	9.21	0.2	2

Parameter	Value	Units	Species
CL	8.3	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	=	0.1	nM	10.0	Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109...	24819116
ALK tyrosine kinase receptor	IC50	=	0.18	nM	9.74	Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as...	24819116
ALK tyrosine kinase receptor	IC50	=	2.1	nM	8.68	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