Compound Detail
CHEMBL375094
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL375094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWHRSTGESQKJIQ-RUXLTPPNSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
682.9
MW (Da)
4.35
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.24 | 6.24 | 580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.55 | nM | Mus musculus |
| Ke | 290.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat b... | 17228874 |
| Mu-type opioid receptor | Ki | = | 580.0 | nM | 6.24 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane | 17228874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228874 | 10.1021/jm060721u | Delta-type opioid receptor | 4 |
| 17228874 | 10.1021/jm060721u | Mu-type opioid receptor | 3 |
| 17228874 | 10.1021/jm060721u | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine