Compound Detail

CHEMBL577385

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C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL577385
Phase	Preclinical
Structure Type	MOL
InChI Key	CGMDMXYNDLBSNT-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

3.53

ALogP

HBA

HBD

116.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.4	8.4	4.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.17	7.17	67.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	6.48	6.48	329.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	4.0	nM	8.4	Inhibition of IGF1R after 60 mins by fluorescence electrophoresis	19778024
Insulin-like growth factor 1 receptor	IC50	=	4.0	nM	8.4	Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.	-
NON-PROTEIN TARGET	IC50	=	67.0	nM	7.17	Antiproliferative activity against mouse Sal cells overexpressing IGF1R assessed...	19778024
Cyclin-dependent kinase 2/cyclin E	IC50	=	329.0	nM	6.48	Inhibition of CDK2/Cyclin E after 60 mins by fluorescence electrophoresis	19778024

PubMed	DOI	Target Context	# Activities
19778024	10.1021/jm900786r	NON-PROTEIN TARGET	3
19778024	10.1021/jm900786r	Insulin-like growth factor 1 receptor	1
19778024	10.1021/jm900786r	Cyclin-dependent kinase 2/cyclin E	1
19778024	10.1021/jm900786r	Mus musculus	1

Data from ChEMBL 36 via Core Engine