Compound Detail
CHEMBL79443
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Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL79443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUCQPZTYYWJXTA-DDFVDHOESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
4.74
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.03 | 7.03 | 94.5 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 5.95 | 5.95 | 1115.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.72 | 5.72 | 1925.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 94.5 | nM | 7.03 | Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma c... | 11078198 |
| Kappa-type opioid receptor | Ki | = | 1115.0 | nM | 5.95 | Compound was evaluated for its ability to displace [3H]U-69593 in CHO cells expr... | 11078198 |
| Mu-type opioid receptor | Ki | = | 1925.0 | nM | 5.72 | Compound was evaluated for its ability to displace [3H]DAMGO in C6 glioma cells ... | 11078198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11078198 | 10.1016/s0960-894x(00)00479-0 | Mus musculus | 4 |
| 11078198 | 10.1016/s0960-894x(00)00479-0 | Mu-type opioid receptor | 1 |
| 11078198 | 10.1016/s0960-894x(00)00479-0 | Delta-type opioid receptor | 1 |
| 11078198 | 10.1016/s0960-894x(00)00479-0 | Kappa-type opioid receptor | 1 |
| 11078198 | 10.1016/s0960-894x(00)00479-0 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine