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Compound Detail

CHEMBL3959997

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Cc1cc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959997
Phase Preclinical
Structure Type MOL
InChI Key QIASHDRGDBMNGW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.96
ALogP
4
HBA
3
HBD
92.5
PSA (Ų)
0.43
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 C21H17N5O
MW 355.40
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.19 8.19 6.5 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.75 7.75 18.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.5 7.5 32.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.28 6.28 53.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.16 7.16 69.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.07 7.07 85.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.48 6.48 330.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 6.5 nM 8.19 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 3 IC50 = 18.0 nM 7.75 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 2 IC50 = 32.0 nM 7.5 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
NON-PROTEIN TARGET IC50 = 53.0 nM 7.28 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 27933954
Fibroblast growth factor receptor 1 IC50 = 69.0 nM 7.16 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 4 IC50 = 85.0 nM 7.07 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
Proto-oncogene tyrosine-protein kinase Src IC50 = 330.0 nM 6.48 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
NON-PROTEIN TARGET IC50 = 5300.0 nM 5.28 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
27933954 10.1021/acs.jmedchem.6b01156 No relevant target 1
27933954 10.1021/acs.jmedchem.6b01156 ADMET 1

Data from ChEMBL 36 via Core Engine