Compound Detail
CHEMBL5086370
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CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5086370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZEKPERUEWEVSS-QOEXFKEZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
827.8
MW (Da)
5.28
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.9
Ki 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.58 | nM | 9.24 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Delta-type opioid receptor | IC50 | = | 1.259 | nM | 8.9 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Kappa-type opioid receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... | 34798381 |
| Mu-type opioid receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Mu-type opioid receptor | IC50 | = | 4.677 | nM | 8.33 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Kappa-type opioid receptor | IC50 | = | 6.026 | nM | 8.22 | 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 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Sodium-dependent noradrenaline transporter | 2 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Sodium-dependent serotonin transporter | 1 |
| 34798381 | 10.1016/j.bmc.2021.116509 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine