Compound Detail
CHEMBL2370601
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CC[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL2370601 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CBPOZLIYAVCTOE-QQMZDXHTSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
714.8
MW (Da)
-1.16
ALogP
10
HBA
10
HBD
269.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Ki 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu & delta CHEMBL2095149 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.67 | 7.67 | 21.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu & delta | IC50 | = | 0.05 | nM | 10.3 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
| Delta-type opioid receptor | Ki | = | 2.2 | nM | 8.66 | Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... | 2828622 |
| Mu-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes | 2828622 |
| Mu-type opioid receptor | IC50 | = | 21.3 | nM | 7.67 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2828622 | 10.1021/jm00397a019 | Opioid receptors; mu & delta | 3 |
| 2828622 | 10.1021/jm00397a019 | Mu-type opioid receptor | 2 |
| 2828622 | 10.1021/jm00397a019 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine