Compound Detail
CHEMBL2370602
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2370602 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CTQBZZOOOPNMNB-RKIDTLIPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
712.8
MW (Da)
-1.45
ALogP
10
HBA
9
HBD
260.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Ki 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu & delta CHEMBL2095149 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.36 | 7.36 | 43.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu & delta | IC50 | = | 1.1 | nM | 8.96 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
| Delta-type opioid receptor | Ki | = | 7.6 | nM | 8.12 | Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... | 2828622 |
| Mu-type opioid receptor | Ki | = | 43.8 | nM | 7.36 | Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes | 2828622 |
| Mu-type opioid receptor | IC50 | = | 88.0 | nM | 7.06 | 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 |
| 2828622 | 10.1021/jm00397a019 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine