Compound Detail
CHEMBL12391
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Basic Information
| ChEMBL ID | CHEMBL12391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQRZXNZHAOCHQ-KNQAVFIVSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
4.38
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Ki 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Opioid receptor CHEMBL2094129 | IC50 | 9.22 | 8.67 | 0.6 | 4 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.24 | 7.24 | 57.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.11 | 7.11 | 77.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.02 | nM | 10.7 | Binding affinity against Opioid receptor mu 1 | 10669565 |
| Opioid receptor | IC50 | = | 0.6 | nM | 9.22 | Displacement [3H]naloxone from rat-brain Opioid receptors | 6288945 |
| Opioid receptor | IC50 | = | 1.3 | nM | 8.89 | Displacement of [3H]nalotrexone from rat-brain Opioid receptors | 6288945 |
| Opioid receptor | IC50 | = | 1.3 | nM | 8.89 | In vivo binding affinity to opioid receptor preparations from rat brain | 3012085 |
| Opioid receptor | IC50 | = | 21.0 | nM | 7.68 | In vivo binding affinity to opioid receptor preparations from rat brain | 3012085 |
| Kappa-type opioid receptor | Ki | = | 57.4 | nM | 7.24 | Binding affinity against Opioid receptor kappa 1 | 10669565 |
| Delta-type opioid receptor | Ki | = | 77.3 | nM | 7.11 | Binding affinity against Opioid receptor delta 1 | 10669565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6288945 | 10.1021/jm00350a006 | Opioid receptor | 2 |
| 3012085 | 10.1021/jm00156a030 | Rattus norvegicus | 2 |
| 3012085 | 10.1021/jm00156a030 | Opioid receptor | 2 |
| 10669565 | 10.1021/jm9903702 | Mu-type opioid receptor | 1 |
| 10669565 | 10.1021/jm9903702 | Delta-type opioid receptor | 1 |
| 10669565 | 10.1021/jm9903702 | Kappa-type opioid receptor | 1 |
| 38869493 | 10.1021/acs.jmedchem.4c00935 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine