Compound Detail
CHEMBL355153
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C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL355153 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SVSIHTUAQHQOLO-SOOAOKCHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
2.24
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.36 | 7.35 | 43.6 | 2 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 6.33 | 6.33 | 467.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 43.6 | nM | 7.36 | Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membran... | 14736254 |
| Mu-type opioid receptor | Ki | = | 45.3 | nM | 7.34 | Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes | 14736254 |
| Kappa-type opioid receptor | Ki | = | 467.0 | nM | 6.33 | Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membra... | 14736254 |
| Delta-type opioid receptor | Ki | = | 1460.0 | nM | 5.84 | Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat bra... | 14736254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736254 | 10.1021/jm0310028 | Mu-type opioid receptor | 2 |
| 14736254 | 10.1021/jm0310028 | Rattus norvegicus | 2 |
| 14736254 | 10.1021/jm0310028 | Delta-type opioid receptor | 1 |
| 14736254 | 10.1021/jm0310028 | Kappa-type opioid receptor | 1 |
| 14736254 | 10.1021/jm0310028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine