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Compound Detail

CHEMBL3984621

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Nc1c(C(=O)c2cc3cc(CN4CCOCC4)ccc3[nH]2)cnn1-c1cc(O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984621
Phase Preclinical
Structure Type MOL
InChI Key IWBVZILESKBVJL-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
3.36
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN5O3
MW 451.91
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 9.37 9.37 0.4 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.92 8.92 1.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.62 8.62 2.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.4 8.4 4.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.38 8.38 4.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.8 6.8 160.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.26 5.85 550.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 0.43 nM 9.37 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 1 IC50 = 1.2 nM 8.92 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Vascular endothelial growth factor receptor 2 IC50 = 2.4 nM 8.62 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
Fibroblast growth factor receptor 3 IC50 = 4.0 nM 8.4 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 2 IC50 = 4.2 nM 8.38 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 4 IC50 = 160.0 nM 6.8 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
NON-PROTEIN TARGET IC50 = 550.0 nM 6.26 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 27933954
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 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