Compound Detail
CHEMBL5986313
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COc1cccc(OC)c1C(=O)N[C@@H]1C[C@@H](O)C[C@@H]1Nc1nc2ccc(Cl)cc2s1
Basic Information
| ChEMBL ID | CHEMBL5986313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGDTUWXUBWTJNQ-YUELXQCFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
3.70
ALogP
7
HBA
3
HBD
92.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 130.0 | nM | 6.89 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 340.0 | nM | 6.47 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
Data from ChEMBL 36 via Core Engine