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Compound Detail

CHEMBL3895337

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Cc1ccc2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895337
Phase Preclinical
Structure Type MOL
InChI Key VXIMXYPRIKHTPC-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.66
ALogP
5
HBA
3
HBD
105.4
PSA (Ų)
0.42
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 C21H18N6O
MW 370.42
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.0 8.0 10.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.75 7.75 18.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.75 6.38 18.0 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.75 6.75 180.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.47 6.47 340.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.43 6.43 370.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.47 5.47 3400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.16 5.16 6900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 140.0 mL.min-1.g-1 Homo sapiens
F - % Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 10.0 nM 8.0 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 27933954
Fibroblast growth factor receptor 1 IC50 = 18.0 nM 7.75 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 3 IC50 = 180.0 nM 6.75 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 4 IC50 = 340.0 nM 6.47 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
Vascular endothelial growth factor receptor 2 IC50 = 370.0 nM 6.43 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
Proto-oncogene tyrosine-protein kinase Src IC50 = 3400.0 nM 5.47 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6900.0 nM 5.16 Inhibition of human ERG expressed in CHO cells assessed as reduction in channel ... 27933954
NON-PROTEIN TARGET IC50 = 9700.0 nM 5.01 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 3
27933954 10.1021/acs.jmedchem.6b01156 ADMET 2
27933954 10.1021/acs.jmedchem.6b01156 Voltage-gated inwardly rectifying potassium channel KCNH2 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