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Compound Detail

CHEMBL3905685

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Cc1cccc(C(=O)c2cnn(-c3cc(O)ccc3Cl)c2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905685
Phase Preclinical
Structure Type MOL
InChI Key HHUATYYBFHVSMC-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.35
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.72
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 C17H14ClN3O2
MW 327.77
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.6 6.6 250.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.03 6.03 940.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.72 5.72 1900.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.54 5.54 2900.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 5.39 5.39 4100.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 5.13 5.13 7400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 250.0 nM 6.6 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 2 IC50 = 940.0 nM 6.03 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 1 IC50 = 1900.0 nM 5.72 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Vascular endothelial growth factor receptor 2 IC50 = 2900.0 nM 5.54 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 4 IC50 = 4100.0 nM 5.39 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 3 IC50 = 7400.0 nM 5.13 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 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