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Compound Detail

CHEMBL3800526

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COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN6CCCCC6C5)ccc34)n[nH]2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800526
Phase Preclinical
Structure Type MOL
InChI Key OCMFTUJIRAAZFF-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
4.57
ALogP
8
HBA
2
HBD
91.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N7O2
MW 513.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.7 9.4 0.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.0 9.0 1.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.3 8.3 5.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.67 7.67 21.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.28 7.28 52.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 0.2 nM 9.7 Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate... 27117427
Fibroblast growth factor receptor 2 IC50 = 0.8 nM 9.1 Inhibition of recombinant FGFR2 in human SNU16 cells assessed as suppression of ... 27117427
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Inhibition of recombinant FGFR1 (unknown origin) using (Glu,Tyr)4:1 as substrate... 27117427
Fibroblast growth factor receptor 3 IC50 = 5.0 nM 8.3 Inhibition of recombinant FGFR3 (unknown origin) using (Glu,Tyr)4:1 as substrate... 27117427
Vascular endothelial growth factor receptor 2 IC50 = 21.5 nM 7.67 Inhibition of recombinant VEGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrat... 27117427
Fibroblast growth factor receptor 4 IC50 = 52.7 nM 7.28 Inhibition of recombinant FGFR4 (unknown origin) using (Glu,Tyr)4:1 as substrate... 27117427

Literature References

PubMed DOI Target Context # Activities
27117427 10.1016/j.bmcl.2016.04.028 Fibroblast growth factor receptor 1 6
27117427 10.1016/j.bmcl.2016.04.028 Fibroblast growth factor receptor 2 3
27117427 10.1016/j.bmcl.2016.04.028 Unchecked 2
27117427 10.1016/j.bmcl.2016.04.028 Fibroblast growth factor receptor 3 2
27117427 10.1016/j.bmcl.2016.04.028 Vascular endothelial growth factor receptor 2 1
27117427 10.1016/j.bmcl.2016.04.028 Fibroblast growth factor receptor 4 1

Data from ChEMBL 36 via Core Engine