Compound Detail

CHEMBL4084168

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COc1cc(C(C)(C)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4084168
Phase	Preclinical
Structure Type	MOL
InChI Key	JTUQGTNWWPMBKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.1

MW (Da)

5.96

ALogP

HBA

HBD

96.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.66	8.55	2.2	4
Insulin receptor CHEMBL1981	IC50	8.59	8.59	2.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	2.2	nM	8.66	Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured...	27915169
ALK tyrosine kinase receptor	IC50	=	2.2	nM	8.66	Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime...	-
Insulin receptor	IC50	=	2.6	nM	8.59	Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activit...	-
ALK tyrosine kinase receptor	IC50	=	3.6	nM	8.44	Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate meas...	27915169
ALK tyrosine kinase receptor	IC50	=	3.6	nM	8.44	Inhibition of ALK L1196M Anaplastic Lymphoma Kinase Activity: To measure the act...	-

PubMed	DOI	Target Context	# Activities
27915169	10.1016/j.ejmech.2016.11.046	ALK tyrosine kinase receptor	5

Data from ChEMBL 36 via Core Engine