Compound Detail
CHEMBL3585464
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COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C(=CC[C@@H]4C(=O)NC(=O)[C@@H]43)[C@H](c3ccc(C(F)(F)F)cc3)[C@]1(C)C2=O
Basic Information
| ChEMBL ID | CHEMBL3585464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOTFKCSACOIHGB-XQXGYCNHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
4.74
ALogP
5
HBA
1
HBD
89.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | EC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha | EC50 | = | 6700.0 | nM | 5.17 | Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00111G | Unchecked | 1 |
| - | 10.1039/C4MD00111G | U-251 | 1 |
| - | 10.1039/C4MD00111G | Hypoxia-inducible factor 1-alpha | 1 |
Data from ChEMBL 36 via Core Engine