Compound Detail
CHEMBL606768
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Basic Information
| ChEMBL ID | CHEMBL606768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBKOGTZQNFBOT-ATZDWAIDSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
1.69
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.41
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 9.3 | 9.11 | 0.5 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.04 | 7.04 | 91.6 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 6.16 | 6.16 | 693.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 0.5 | nM | 9.3 | Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... | 6094809 |
| Opioid receptor | IC50 | = | 1.2 | nM | 8.92 | Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... | 6094809 |
| Mu-type opioid receptor | Ki | = | 3.88 | nM | 8.41 | Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes | 16033285 |
| Delta-type opioid receptor | Ki | = | 91.6 | nM | 7.04 | Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brai... | 16033285 |
| Kappa-type opioid receptor | Ki | = | 693.0 | nM | 6.16 | Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes | 16033285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6094809 | 10.1021/jm00378a009 | Opioid receptor | 3 |
| 6094809 | 10.1021/jm00378a009 | Mus musculus | 2 |
| 16033285 | 10.1021/jm0580205 | Mu-type opioid receptor | 1 |
| 16033285 | 10.1021/jm0580205 | Delta-type opioid receptor | 1 |
| 16033285 | 10.1021/jm0580205 | Kappa-type opioid receptor | 1 |
| 16033285 | 10.1021/jm0580205 | Mus musculus | 1 |
| 16033285 | 10.1021/jm0580205 | Opioid receptors; mu & delta | 1 |
| 16033285 | 10.1021/jm0580205 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine