Compound Detail

CHEMBL5195006

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COc1cc(N2CCC3(CC2)CNC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195006
Phase	Preclinical
Structure Type	MOL
InChI Key	LAEFTIDFPBRZML-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.0

MW (Da)

5.06

ALogP

HBA

HBD

91.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.52	8.4633	3.0	3
KARPAS-299 CHEMBL2366156	IC50	7.22	7.22	60.0	1

Parameter	Value	Units	Species
AUC	219.0	ng.hr.mL-1	Mus musculus
CL	49.0	mL.min-1.kg-1	Mus musculus
Cmax	214.42	nM	Mus musculus
F	5.2	%	Mus musculus
T1/2	1.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	3.0	nM	8.52	Inhibition of wild type ALK (unknown origin) using biotinylated substrate incuba...	35421578
ALK tyrosine kinase receptor	IC50	=	3.5	nM	8.46	Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate in...	35421578
ALK tyrosine kinase receptor	IC50	=	3.9	nM	8.41	Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate in...	35421578
KARPAS-299	IC50	=	60.0	nM	7.22	Antiproliferative activity against human KARPAS-299 cells harbouring wild type A...	35421578

PubMed	DOI	Target Context	# Activities
35421578	10.1016/j.bmcl.2022.128730	ADMET	6
35421578	10.1016/j.bmcl.2022.128730	ALK tyrosine kinase receptor	3
35421578	10.1016/j.bmcl.2022.128730	KARPAS-299	1

Data from ChEMBL 36 via Core Engine