Compound Detail
CHEMBL441918
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL441918 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MBHSZKLARHMLQT-JNZZMZGCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2857.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | EC50 | 10.18 | 10.18 | 0.1 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 8.09 | 8.09 | 8.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | EC50 | = | 0.066 | nM | 10.18 | Agonist activity against human orexin 2 receptor; EC50; nM | 12467628 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 8.1 | nM | 8.09 | Agonist activity against human orexin 1 receptor; EC50; nM | 12467628 |
| Unchecked | EC50 | = | 120.0 | nM | 6.92 | Agonist selectivity for orexin receptor 1 versus orexin receptor 2 | 12467628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467628 | 10.1016/s0960-894x(02)00851-x | Orexin/Hypocretin receptor type 1 | 1 |
| 12467628 | 10.1016/s0960-894x(02)00851-x | Orexin receptor type 2 | 1 |
| 12467628 | 10.1016/s0960-894x(02)00851-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine