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Compound Detail

CHEMBL4103605

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Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103605
Phase Preclinical
Structure Type MOL
InChI Key GIODDBAYPWNJIQ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.89
ALogP
3
HBA
3
HBD
82.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O
MW 357.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.68 8.68 2.1 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.4 7.4 40.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.71 6.71 197.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.42 6.42 376.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.91 5.91 1225.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.73 5.73 1880.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 5.46 5.46 3493.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 2.1 nM 8.68 Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate prein... 28541695
Platelet-derived growth factor receptor alpha IC50 = 40.0 nM 7.4 Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate... 28541695
Platelet-derived growth factor receptor beta IC50 = 197.0 nM 6.71 Inhibition of PDGFRbeta (unknown origin) using FAM-labeled peptide as substrate ... 28541695
Vascular endothelial growth factor receptor 3 IC50 = 376.0 nM 6.42 Inhibition of VEGFR3 (unknown origin) using FAM-labeled peptide as substrate pre... 28541695
Vascular endothelial growth factor receptor 2 IC50 = 1225.0 nM 5.91 Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate pre... 28541695
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1880.0 nM 5.73 Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate prein... 28541695
Vascular endothelial growth factor receptor 1 IC50 = 3493.0 nM 5.46 Inhibition of VEGFR1 (unknown origin) using FAM-labeled peptide as substrate pre... 28541695

Literature References

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 Platelet-derived growth factor receptor beta 1
28541695 10.1021/acs.jmedchem.7b00468 Receptor-type tyrosine-protein kinase FLT3 1
28541695 10.1021/acs.jmedchem.7b00468 Vascular endothelial growth factor receptor 1 1
28541695 10.1021/acs.jmedchem.7b00468 Vascular endothelial growth factor receptor 3 1
28541695 10.1021/acs.jmedchem.7b00468 Vascular endothelial growth factor receptor 2 1
28541695 10.1021/acs.jmedchem.7b00468 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine