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Compound Detail

CHEMBL3947281

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Nc1c(C(=O)c2ccc3ncccc3c2)cnn1-c1cc(O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947281
Phase Preclinical
Structure Type MOL
InChI Key FPKUEZLSSIDWJS-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
3.59
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.54
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 C19H13ClN4O2
MW 364.79
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.51 7.51 31.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.64 6.64 230.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.35 6.35 450.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.14 6.14 720.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.13 6.13 740.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.8 5.8 1600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 5.04 8900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 31.0 nM 7.51 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 2 IC50 = 230.0 nM 6.64 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 1 IC50 = 450.0 nM 6.35 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 3 IC50 = 720.0 nM 6.14 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 4 IC50 = 740.0 nM 6.13 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
Vascular endothelial growth factor receptor 2 IC50 = 1600.0 nM 5.8 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 27933954
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Antiproliferative activity against human HCT116 cells incubated for 4 days by CC... 27933954

Literature References

PubMed DOI Target Context # Activities
27933954 10.1021/acs.jmedchem.6b01156 NON-PROTEIN TARGET 2
27933954 10.1021/acs.jmedchem.6b01156 Proto-oncogene tyrosine-protein kinase Src 1
27933954 10.1021/acs.jmedchem.6b01156 Vascular endothelial growth factor receptor 2 1
27933954 10.1021/acs.jmedchem.6b01156 Fibroblast growth factor receptor 4 1
27933954 10.1021/acs.jmedchem.6b01156 Fibroblast growth factor receptor 3 1
27933954 10.1021/acs.jmedchem.6b01156 Fibroblast growth factor receptor 2 1
27933954 10.1021/acs.jmedchem.6b01156 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine