Compound Detail
CHEMBL3527569
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Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3527569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPCFTEORHPYSBL-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
3.35
ALogP
8
HBA
2
HBD
128.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1628.2 | ugequiv/l.hr | Rattus norvegicus |
| AUC | 755.8 | ugequiv/l.hr | Macaca fascicularis |
| AUC | 3611.4 | ugequiv/l.hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant FGFR-1 | 21289073 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant VEGFR-2 | 21289073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21289073 | 10.1124/dmd.110.037341 | Plasma | 13 |
| 21289073 | 10.1124/dmd.110.037341 | ADMET | 8 |
| 21289073 | 10.1124/dmd.110.037341 | Rattus norvegicus | 2 |
| 21289073 | 10.1124/dmd.110.037341 | Cynomolgus monkey | 2 |
| 21289073 | 10.1124/dmd.110.037341 | Homo sapiens | 2 |
| 21289073 | 10.1124/dmd.110.037341 | Vascular endothelial growth factor receptor 2 | 1 |
| 21289073 | 10.1124/dmd.110.037341 | Fibroblast growth factor receptor 1 | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Liver cytosol | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Sulfotransferase 1A1 | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Sulfotransferase 1A3 | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Sulfotransferase 2A1 | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Sulfotransferase 1B1 | 1 |
| 21989950 | 10.1124/dmd.111.042457 | Sulfotransferase 1E1 | 1 |
Data from ChEMBL 36 via Core Engine