Compound Detail
CHEMBL3634257
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCc4ccccc43)cc21
Basic Information
| ChEMBL ID | CHEMBL3634257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTXSDEBRWAKODM-PBJPIWIJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.82
ALogP
4
HBA
4
HBD
87.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
EC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.05 | nM | 10.3 | Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... | 26524472 |
| Delta-type opioid receptor | Ki | = | 6.8 | nM | 8.17 | Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... | 26524472 |
| Mu-type opioid receptor | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... | 26524472 |
| Kappa-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... | 26524472 |
| Kappa-type opioid receptor | EC50 | = | 180.0 | nM | 6.75 | Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane a... | 26524472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Mu-type opioid receptor | 3 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Delta-type opioid receptor | 3 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Kappa-type opioid receptor | 3 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine