Compound Detail
CHEMBL3634250
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CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCCCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3634250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTURHVYLUFXVJQ-RRPNLBNLSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.62
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.21
Ki 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.21 | 9.21 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.03 | nM | 10.52 | Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... | 26524472 |
| Delta-type opioid receptor | Ki | = | 0.32 | nM | 9.49 | Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... | 26524472 |
| Mu-type opioid receptor | EC50 | = | 0.61 | nM | 9.21 | Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... | 26524472 |
| Kappa-type opioid receptor | Ki | = | 8.4 | nM | 8.08 | Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... | 26524472 |
| Delta-type opioid receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at rat delta-opioid receptor expressed in C6 cell membrane asse... | 26524472 |
| Kappa-type opioid receptor | EC50 | = | 240.0 | nM | 6.62 | 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 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine