Compound Detail

CHEMBL4091975

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Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cnc5ccccc5c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4091975
Phase	Preclinical
Structure Type	MOL
InChI Key	FRGHNLRLGIIDDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

5.13

ALogP

HBA

HBD

95.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.72	8.72	1.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.66	7.66	22.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.73	5.73	1845.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	IC50	=	1.9	nM	8.72	Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate prein...	28541695
Platelet-derived growth factor receptor alpha	IC50	=	22.0	nM	7.66	Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate...	28541695
Vascular endothelial growth factor receptor 2	IC50	=	1845.0	nM	5.73	Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate pre...	28541695

PubMed	DOI	Target Context	# Activities
28541695	10.1021/acs.jmedchem.7b00468	Platelet-derived growth factor receptor alpha	3
28541695	10.1021/acs.jmedchem.7b00468	Mast/stem cell growth factor receptor Kit	3
28541695	10.1021/acs.jmedchem.7b00468	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine