Compound Detail
CHEMBL584790
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CC(C)(CCCCCCC(C)(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 | CHEMBL584790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGPNWSPULVHCLC-OCFNPWKVSA-N |
3
Targets
6
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
845.3
MW (Da)
12.31
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.33
EC50 2 meas. best 8.19
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.19 | 8.19 | 6.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.683 | hr | - |
| T1/2 | 1.667 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.47 | nM | 9.33 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Kappa-type opioid receptor | Ki | = | 0.47 | nM | 9.33 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Kappa-type opioid receptor | EC50 | = | 6.4 | nM | 8.19 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19634902 |
| Mu-type opioid receptor | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19634902 |
| Delta-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19634902 |
| Mu-type opioid receptor | IC50 | = | 81.0 | nM | 7.09 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 19634902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19634902 | 10.1021/jm900379p | Mu-type opioid receptor | 5 |
| 19634902 | 10.1021/jm900379p | Kappa-type opioid receptor | 5 |
| 19634902 | 10.1021/jm900379p | Delta-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Unchecked | 1 |
| 19634902 | 10.1021/jm900379p | No relevant target | 1 |
| 19634902 | 10.1021/jm900379p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine