Compound Detail
CHEMBL610012
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Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL610012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTYCDZLDBAZXNO-NVSKSXHLSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.64
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.39
EC50 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.01 | 8.01 | 9.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.68 | 7.68 | 20.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.9 | - | - |
| Ke | 11.0 | - | Cavia porcellus |
| Ke | 15.4 | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.407 | nM | 9.39 | Displacement of [3H]DPDPE from human DOR expressed in CHO cells | 26048798 |
| Delta-type opioid receptor | EC50 | = | 9.78 | nM | 8.01 | Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GT... | 26048798 |
| Kappa-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]U-69,593 from human KOR expressed in CHO cells | 26048798 |
| Mu-type opioid receptor | Ki | = | 20.8 | nM | 7.68 | Displacement of [3H]DAMGO from human MOR expressed in CHO cells | 26048798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1851846 | 10.1021/jm00109a027 | Mu-type opioid receptor | 3 |
| 1851846 | 10.1021/jm00109a027 | Kappa-type opioid receptor | 3 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Delta-type opioid receptor | 3 |
| 1851846 | 10.1021/jm00109a027 | Delta-type opioid receptor | 2 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Unchecked | 2 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Mu-type opioid receptor | 1 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine