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Compound Detail

CHEMBL5183691

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COc1cc(CCc2cc(-c3nc4ccc(C(=O)N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183691
Phase Preclinical
Structure Type MOL
InChI Key UTHRHKGJHFUFBP-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.23
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O4
MW 461.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.66 8.66 2.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.11 8.11 7.8 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.94 7.44 11.4 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.6 7.6 25.3 2
SNU-16
CHEMBL613529
 IC50 6.88 6.88 131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.18 nM 8.66 Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues... 33199155
Fibroblast growth factor receptor 2 IC50 = 2.19 nM 8.66 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Fibroblast growth factor receptor 1 IC50 = 7.84 nM 8.11 Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues... 33199155
Fibroblast growth factor receptor 1 IC50 = 7.8 nM 8.11 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Vascular endothelial growth factor receptor 2 IC50 = 11.4 nM 7.94 Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues)... 33199155
Fibroblast growth factor receptor 3 IC50 = 25.3 nM 7.6 Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues... 33199155
Fibroblast growth factor receptor 3 IC50 = 25.3 nM 7.6 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Vascular endothelial growth factor receptor 2 IC50 = 114.0 nM 6.94 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
SNU-16 IC50 = 131.0 nM 6.88 Antiproliferative activity against human SNU-16 cells overexpressing FGFR2 asses... 33199155

Literature References

PubMed DOI Target Context # Activities
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 1 1
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 2 1
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 3 1
33199155 10.1016/j.ejmech.2020.112990 Vascular endothelial growth factor receptor 2 1
33199155 10.1016/j.ejmech.2020.112990 SNU-16 1

Data from ChEMBL 36 via Core Engine