Compound Detail
CHEMBL26861
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL26861 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PQAAYVKNXWIKER-PKNMDTBHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
769.9
MW (Da)
-1.06
ALogP
10
HBA
10
HBD
295.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.62
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.62 | 8.92 | 0.2 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.57 | 6.18 | 272.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap... | 12459023 |
| Delta-type opioid receptor | IC50 | = | 0.3 | nM | 9.52 | In vitro inhibitory activity against electrically evoked contractions of in mous... | 12459023 |
| Delta-type opioid receptor | Ki | = | 6.01 | nM | 8.22 | Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... | 1849997 |
| Mu-type opioid receptor | Ki | = | 272.0 | nM | 6.57 | Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso... | 12459023 |
| Mu-type opioid receptor | Ki | = | 1640.0 | nM | 5.79 | Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat ... | 1849997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459023 | 10.1021/jm020336e | Delta-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Mu-type opioid receptor | 2 |
| 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 |
| 12459023 | 10.1021/jm020336e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine