Compound Detail
CHEMBL2372214
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CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2372214 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PWZZAHNMTFDCLS-YCISHLJPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
953.2
MW (Da)
0.48
ALogP
13
HBA
11
HBD
329.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 3.4 | nM | 8.47 | Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid r... | 8289187 |
| Delta-type opioid receptor | IC50 | = | 12.7 | nM | 7.9 | In vitro inhibition of electrically induced smooth muscle contractions of mouse ... | 8289187 |
| Mu-type opioid receptor | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor | 8289187 |
| Mu-type opioid receptor | IC50 | = | 22000.0 | nM | 4.66 | In vitro inhibition of electrically evoked contractions in guinea pig ileum long... | 8289187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8289187 | 10.1021/jm00027a017 | Delta-type opioid receptor | 3 |
| 8289187 | 10.1021/jm00027a017 | Mu-type opioid receptor | 2 |
| 8289187 | 10.1021/jm00027a017 | Opioid receptors; mu & delta | 1 |
| 8289187 | 10.1021/jm00027a017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine