Compound Detail
CHEMBL5079619
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Basic Information
| ChEMBL ID | CHEMBL5079619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKMGINAGUXDWSI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.91
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.36
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.22 | 8.22 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measure... | 34628236 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m... | 34628236 |
| Mu-type opioid receptor | EC50 | = | 6.07 | nM | 8.22 | Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition o... | 34628236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34628236 | 10.1016/j.ejmech.2021.113879 | Sigma non-opioid intracellular receptor 1 | 2 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Mu-type opioid receptor | 2 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | ADMET | 2 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Kappa-type opioid receptor | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Delta-type opioid receptor | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Sigma intracellular receptor 2 | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | 5-hydroxytryptamine receptor 1A | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | 5-hydroxytryptamine receptor 2B | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Histamine H3 receptor | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Unchecked | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Sodium-dependent noradrenaline transporter | 1 |
| 34628236 | 10.1016/j.ejmech.2021.113879 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine