Compound Detail

CHEMBL3823045

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COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823045
Phase	Preclinical
Structure Type	MOL
InChI Key	DRYWSMFQHZVTJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.1

MW (Da)

4.85

ALogP

HBA

HBD

78.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.73	8.73	1.9	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.06	8.06	8.7	1
Insulin receptor CHEMBL1981	IC50	7.58	7.58	26.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.07	6.07	851.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	1.88	nM	8.73	Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT...	27144831
Insulin-like growth factor 1 receptor	IC50	=	8.7	nM	8.06	Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m...	27144831
Insulin receptor	IC50	=	26.0	nM	7.58	Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]...	27144831
NON-PROTEIN TARGET	IC50	=	851.0	nM	6.07	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