Compound Detail
CHEMBL435084
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O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1cccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
Basic Information
| ChEMBL ID | CHEMBL435084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCPLENVQYVAAFE-UBHOSDFBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
753.0
MW (Da)
9.84
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.3 | nM | 8.48 | Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) ... | 14613319 |
| Kappa-type opioid receptor | Ki | = | 3.4 | nM | 8.47 | Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CH... | 14613319 |
| Delta-type opioid receptor | Ki | = | 920.0 | nM | 6.04 | Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CH... | 14613319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613319 | 10.1021/jm030139v | Mu-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Delta-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Kappa-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; mu & kappa | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine