Compound Detail

CHEMBL3822664

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COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2I)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3822664
Phase	Preclinical
Structure Type	MOL
InChI Key	IDRQGRCXNROMMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

634.0

MW (Da)

5.45

ALogP

HBA

HBD

68.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.87	8.87	1.4	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.21	8.21	6.2	1
Insulin receptor CHEMBL1981	IC50	7.86	7.86	13.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.15	6.15	705.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	1.36	nM	8.87	Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT...	27144831
Insulin-like growth factor 1 receptor	IC50	=	6.2	nM	8.21	Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m...	27144831
Insulin receptor	IC50	=	13.7	nM	7.86	Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]...	27144831
NON-PROTEIN TARGET	IC50	=	705.0	nM	6.15	Antiproliferative activity against human ALK-positive KARPAS299 cells assessed a...	27144831

PubMed	DOI	Target Context	# Activities
27144831	10.1021/acs.jmedchem.6b00306	Insulin receptor	1
27144831	10.1021/acs.jmedchem.6b00306	Insulin-like growth factor 1 receptor	1
27144831	10.1021/acs.jmedchem.6b00306	ALK tyrosine kinase receptor	1
27144831	10.1021/acs.jmedchem.6b00306	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine