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Compound Detail

CHEMBL3891894

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Cc1nc2ccc(-n3ncc(C(=O)c4cc5cc(CN6CCOCC6)ccc5[nH]4)c3N)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891894
Phase Preclinical
Structure Type MOL
InChI Key WRABCNDMFRHWIR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.18
ALogP
7
HBA
3
HBD
117.8
PSA (Ų)
0.35
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 C25H25N7O2
MW 455.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.86

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.54 8.54 2.9 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.36 8.36 4.4 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.28 8.28 5.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 6.41 17.0 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.58 7.58 26.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.68 6.68 210.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.29 6.29 510.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 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 1 IC50 = 2.9 nM 8.54 Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 3 IC50 = 4.4 nM 8.36 Inhibition of human FGFR3 by time-resolved fluorescence or time-resolved fluores... 27933954
Fibroblast growth factor receptor 2 IC50 = 5.2 nM 8.28 Inhibition of human FGFR2 by time-resolved fluorescence or time-resolved fluores... 27933954
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Antiproliferative activity against human SNU16 cells incubated for 4 days by CCK... 27933954
Fibroblast growth factor receptor 4 IC50 = 26.0 nM 7.58 Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluores... 27933954
Vascular endothelial growth factor receptor 2 IC50 = 210.0 nM 6.68 Inhibition of human KDR by time-resolved fluorescence or time-resolved fluoresce... 27933954
Proto-oncogene tyrosine-protein kinase Src IC50 = 510.0 nM 6.29 Inhibition of human SRC by time-resolved fluorescence or time-resolved fluoresce... 27933954
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 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