Compound Detail
CHEMBL1214076
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CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1214076 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MCMMCRYPQBNCPH-ZQRMPTRQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
1.11
ALogP
9
HBA
7
HBD
199.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.16 | 5.16 | 6930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 2.2 | nM | 8.66 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 20617791 |
| Delta-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]DPDPE from human delta opioid receptor | 20617791 |
| Mu-type opioid receptor | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]DPDPE from rat mu opioid receptor | 20617791 |
| Mu-type opioid receptor | IC50 | = | 6930.0 | nM | 5.16 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 20617791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20617791 | 10.1021/jm100157m | Delta-type opioid receptor | 2 |
| 20617791 | 10.1021/jm100157m | Mu-type opioid receptor | 2 |
| 20617791 | 10.1021/jm100157m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine