Compound Detail

CHEMBL3824304

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COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3824304
Phase	Preclinical
Structure Type	MOL
InChI Key	BHLTVGNUTOSHBD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.0

MW (Da)

5.06

ALogP

HBA

HBD

110.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.51	9.51	0.3	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.72	8.72	1.9	1
Insulin receptor CHEMBL1981	IC50	8.0	8.0	9.9	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.7	6.51	20.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	0.31	nM	9.51	Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT...	27144831
Insulin-like growth factor 1 receptor	IC50	=	1.9	nM	8.72	Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m...	27144831
Insulin receptor	IC50	=	9.9	nM	8.0	Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]...	27144831
NON-PROTEIN TARGET	IC50	=	20.0	nM	7.7	Antiproliferative activity against human ALK-positive KARPAS299 cells assessed a...	27144831
NON-PROTEIN TARGET	IC50	=	4838.0	nM	5.32	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