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Compound Detail

CHEMBL5181778

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COc1cc(CCc2cc(-c3nc4ccc(C(=O)NCCN5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181778
Phase Preclinical
Structure Type MOL
InChI Key VQCLOXLEVFZMAT-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
2.82
ALogP
7
HBA
3
HBD
117.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O4
MW 504.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.44

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 7.95 7.95 11.3 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.53 7.53 29.7 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.08 7.08 82.9 2
SNU-16
CHEMBL613529
 IC50 6.04 6.04 903.4 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 = 2.18 nM 8.66 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Fibroblast growth factor receptor 1 IC50 = 11.32 nM 7.95 Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues... 33199155
Fibroblast growth factor receptor 1 IC50 = 11.3 nM 7.95 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Fibroblast growth factor receptor 3 IC50 = 29.72 nM 7.53 Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues... 33199155
Fibroblast growth factor receptor 3 IC50 = 29.8 nM 7.53 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
Vascular endothelial growth factor receptor 2 IC50 = 82.93 nM 7.08 Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues)... 33199155
Vascular endothelial growth factor receptor 2 IC50 = 82.9 nM 7.08 Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, an... -
SNU-16 IC50 = 903.4 nM 6.04 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