Compound Detail
CHEMBL338462
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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL338462 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NIEYJJXWPSBIJP-JONZOVCNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
793.0
MW (Da)
1.84
ALogP
10
HBA
8
HBD
229.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1.89 | nM | 8.72 | Inhibitory potency against Opioid receptor delta 1 was determined in electricall... | 9397176 |
| Delta-type opioid receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of binding of radioligand [3H][p-Cl-phe]-DPDPE to Opioid receptor del... | 9397176 |
| Mu-type opioid receptor | IC50 | = | 5800.0 | nM | 5.24 | Inhibitory potency against Opioid receptor mu 1 was determined in electrically i... | 9397176 |
| Mu-type opioid receptor | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat bra... | 9397176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397176 | 10.1021/jm9704762 | Delta-type opioid receptor | 2 |
| 9397176 | 10.1021/jm9704762 | Mu-type opioid receptor | 2 |
| 9397176 | 10.1021/jm9704762 | Opioid receptors; mu & delta | 2 |
Data from ChEMBL 36 via Core Engine