Compound Detail
CHEMBL5197252
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COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2
Basic Information
| ChEMBL ID | CHEMBL5197252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXCIAEVFRWNKFU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
6.33
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | EC50 | 6.9 | 6.9 | 126.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 6.43 | 6.43 | 372.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | EC50 | = | 126.0 | nM | 6.9 | Agonist activity at OX2R (unknown origin) | 35051577 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 372.0 | nM | 6.43 | 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