Compound Detail
CHEMBL213880
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Basic Information
| ChEMBL ID | CHEMBL213880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPHUTLXQYQGGFY-KEMHZOFPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
4.55
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.57 | 7.57 | 27.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.44 | 7.44 | 36.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.68 | 6.68 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16942039 |
| Mu-type opioid receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18417347 |
| Kappa-type opioid receptor | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... | 16942039 |
| Kappa-type opioid receptor | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 18417347 |
| Delta-type opioid receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 16942039 |
| Delta-type opioid receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 18417347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942039 | 10.1021/jm060278n | Mu-type opioid receptor | 1 |
| 16942039 | 10.1021/jm060278n | Delta-type opioid receptor | 1 |
| 16942039 | 10.1021/jm060278n | Kappa-type opioid receptor | 1 |
| 18417347 | 10.1016/j.bmc.2008.03.066 | Mu-type opioid receptor | 1 |
| 18417347 | 10.1016/j.bmc.2008.03.066 | Delta-type opioid receptor | 1 |
| 18417347 | 10.1016/j.bmc.2008.03.066 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine