Compound Detail
CHEMBL3350129
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O=C(CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL3350129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRILWGIBBBJTRW-HFKKUJIFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
2.68
ALogP
10
HBA
6
HBD
164.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membr... | 3020244 |
| Mu-type opioid receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membr... | 3020244 |
| Delta-type opioid receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane | 3020244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3020244 | 10.1021/jm00160a010 | Unchecked | 4 |
| 3020244 | 10.1021/jm00160a010 | Mu-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | Kappa-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | Delta-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | NON-PROTEIN TARGET | 1 |
| 3020244 | 10.1021/jm00160a010 | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine