Compound Detail
CHEMBL273820
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL273820 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MYTAWDDCNSLHLR-NWOHMYAQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
956.2
MW (Da)
0.49
ALogP
13
HBA
11
HBD
324.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.83
Ki 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.97 | 7.97 | 10.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.83 | 7.705 | 14.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.57 | 5.57 | 2687.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 10.76 | nM | 7.97 | Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... | 1849997 |
| Delta-type opioid receptor | EC50 | = | 14.79 | nM | 7.83 | Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-... | 32901477 |
| Delta-type opioid receptor | EC50 | = | 26.3 | nM | 7.58 | Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-... | 32901477 |
| Mu-type opioid receptor | Ki | = | 2687.0 | nM | 5.57 | Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat ... | 1849997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32901477 | 10.1021/acs.jmedchem.9b02057 | Delta-type opioid receptor | 5 |
| 1849997 | 10.1021/jm00108a017 | Mu-type opioid receptor | 1 |
| 1849997 | 10.1021/jm00108a017 | Delta-type opioid receptor | 1 |
| 1849997 | 10.1021/jm00108a017 | Opioid receptors; mu & delta | 1 |
| 32901477 | 10.1021/acs.jmedchem.9b02057 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine