Compound Detail
CHEMBL139885
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL139885 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZWXYERPBCJXUDS-GPZFAZAFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
847.8
MW (Da)
-0.90
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.32 | 5.32 | 4787.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 1.1 | nM | 8.96 | Concentration required to inhibit electrically induced twitch by 50% in mouse va... | 1335080 |
| Delta-type opioid receptor | Ki | = | 2.39 | nM | 8.62 | Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE | 1335080 |
| Mu-type opioid receptor | Ki | = | 4787.0 | nM | 5.32 | Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO | 1335080 |
| Cavia porcellus | IC50 | = | 7000.0 | nM | 5.16 | Concentration required to inhibit electrically induced twitch by 50% in guinea p... | 1335080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1335080 | 10.1021/jm00103a001 | Mus musculus | 1 |
| 1335080 | 10.1021/jm00103a001 | Cavia porcellus | 1 |
| 1335080 | 10.1021/jm00103a001 | Delta-type opioid receptor | 1 |
| 1335080 | 10.1021/jm00103a001 | Mu-type opioid receptor | 1 |
| 1335080 | 10.1021/jm00103a001 | Unchecked | 1 |
| 1335080 | 10.1021/jm00103a001 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine