Compound Detail
CHEMBL461229
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Basic Information
| ChEMBL ID | CHEMBL461229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBEPKKBOGWVFFT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.75
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.92 | 8.92 | 1.2 | 2 |
| G_PROTEIN_RECEP_F1_2 domain-containing protein CHEMBL4295527 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain | 19027293 |
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... | 29477074 |
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain | 19027293 |
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... | 29477074 |
| Unchecked | Ki | = | 9.8 | nM | 8.01 | Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain | 19027293 |
| G_PROTEIN_RECEP_F1_2 domain-containing protein | Ki | = | 9.8 | nM | 8.01 | Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... | 29477074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Opioid receptor (mu and kappa) | 1 |
| 29477074 | 10.1016/j.ejmech.2018.02.046 | Mu-type opioid receptor | 1 |
| 29477074 | 10.1016/j.ejmech.2018.02.046 | G_PROTEIN_RECEP_F1_2 domain-containing protein | 1 |
| 29477074 | 10.1016/j.ejmech.2018.02.046 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine