Compound Detail

CHEMBL4074755

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CCCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074755
Phase	Preclinical
Structure Type	MOL
InChI Key	JYSCRDCBJSBWKB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

4.64

ALogP

HBA

HBD

82.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.85	8.85	1.4	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.57	7.57	27.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.98	4.98	10462.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	IC50	=	1.4	nM	8.85	Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate prein...	28541695
Platelet-derived growth factor receptor alpha	IC50	=	27.0	nM	7.57	Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate...	28541695
Vascular endothelial growth factor receptor 2	IC50	=	10462.0	nM	4.98	Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate pre...	28541695

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

Data from ChEMBL 36 via Core Engine