Compound Detail
CHEMBL4516708
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CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@H]2F
Basic Information
| ChEMBL ID | CHEMBL4516708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOMMPXLFBTZENJ-BBWFWOEESA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.29
ALogP
5
HBA
1
HBD
87.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
EC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | IC50 | 5.96 | 5.84 | 1100.0 | 2 |
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 | IC50 | = | 1100.0 | nM | 5.96 | Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... | - |
| Endothelial PAS domain-containing protein 1 | EC50 | = | 1900.0 | nM | 5.72 | Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measure... | 31282155 |
| Endothelial PAS domain-containing protein 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine ... | 31282155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31282155 | 10.1021/acs.jmedchem.9b00719 | Endothelial PAS domain-containing protein 1 | 2 |
Data from ChEMBL 36 via Core Engine