Compound Detail
CHEMBL575031
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CC(CCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL575031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYRGNSQKRNDAIP-CSLDADERSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
789.2
MW (Da)
10.75
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.683 | hr | - |
| T1/2 | 1.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Mu-type opioid receptor | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Delta-type opioid receptor | Ki | = | 50.0 | nM | 7.3 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19634902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19634902 | 10.1021/jm900379p | Unchecked | 2 |
| 19634902 | 10.1021/jm900379p | Mu-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Delta-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Kappa-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | No relevant target | 1 |
| 19634902 | 10.1021/jm900379p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine