Compound Detail
CHEMBL5198468
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COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(N(C)C)c1)CCC2
Basic Information
| ChEMBL ID | CHEMBL5198468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWAZIIFDSSFJE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
6.01
ALogP
6
HBA
1
HBD
99.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | EC50 | = | 5.59 | nM | 8.25 | Agonist activity at OX2R (unknown origin) | 35051577 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 89.0 | nM | 7.05 | Agonist activity at OX1R (unknown origin) | 35051577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051577 | 10.1016/j.bmcl.2022.128555 | Orexin/Hypocretin receptor type 1 | 2 |
| 35051577 | 10.1016/j.bmcl.2022.128555 | Orexin receptor type 2 | 2 |
| 35051577 | 10.1016/j.bmcl.2022.128555 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine