Compound Detail
CHEMBL412939
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL412939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLFHOYFYEWSAKV-OKFGKCNJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1604.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | IC50 | = | 0.789 | nM | 9.1 | Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells | 16814543 |
| Mu-type opioid receptor | IC50 | = | 2.76 | nM | 8.56 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate | 16814543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16814543 | 10.1016/j.bmcl.2006.06.060 | Mu-type opioid receptor | 1 |
| 16814543 | 10.1016/j.bmcl.2006.06.060 | Nociceptin receptor | 1 |
Data from ChEMBL 36 via Core Engine