Compound Detail
CHEMBL5083183
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CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5083183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWUPLLATCGWWNP-MWOZDUBJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
739.7
MW (Da)
3.35
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.83 | 7.83 | 14.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.74 | 6.74 | 182.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Delta-type opioid receptor | IC50 | = | 4.571 | nM | 8.34 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Mu-type opioid receptor | Ki | = | 6.4 | nM | 8.19 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Mu-type opioid receptor | IC50 | = | 14.79 | nM | 7.83 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Kappa-type opioid receptor | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... | 34798381 |
| Kappa-type opioid receptor | IC50 | = | 181.97 | nM | 6.74 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... | 34798381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798381 | 10.1016/j.bmc.2021.116509 | Mu-type opioid receptor | 2 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Delta-type opioid receptor | 2 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine