Compound Detail

CHEMBL3823577

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COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823577
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTKZGNHMDMISHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.7

MW (Da)

4.75

ALogP

HBA

HBD

85.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.38	9.38	0.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.33	6.305	46.9	2
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.89	6.89	128.0	1
Insulin receptor CHEMBL1981	IC50	6.32	6.32	483.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	0.42	nM	9.38	Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT...	27144831
NON-PROTEIN TARGET	IC50	=	46.9	nM	7.33	Antiproliferative activity against human ALK-positive KARPAS299 cells assessed a...	27144831
Insulin-like growth factor 1 receptor	IC50	=	128.0	nM	6.89	Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m...	27144831
Insulin receptor	IC50	=	483.0	nM	6.32	Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]...	27144831
NON-PROTEIN TARGET	IC50	=	5307.0	nM	5.28	Antiproliferative activity against human ALK-negative U937 cells assessed as red...	27144831

PubMed	DOI	Target Context	# Activities
27144831	10.1021/acs.jmedchem.6b00306	NON-PROTEIN TARGET	2
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

Data from ChEMBL 36 via Core Engine