Compound Detail
CHEMBL5094499
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CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5094499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVAGZHNHHXCZDH-XUTHUYCTSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
890.3
MW (Da)
6.07
ALogP
7
HBA
4
HBD
165.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.93
Ki 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.53 | nM | 9.28 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... | 34798381 |
| Delta-type opioid receptor | Ki | = | 0.54 | nM | 9.27 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Delta-type opioid receptor | IC50 | = | 1.175 | nM | 8.93 | Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... | 34798381 |
| Kappa-type opioid receptor | IC50 | = | 1.905 | nM | 8.72 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... | 34798381 |
| Mu-type opioid receptor | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 34798381 |
| Mu-type opioid receptor | IC50 | = | 12.3 | nM | 7.91 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... | 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 | 1 |
Data from ChEMBL 36 via Core Engine