Compound Detail
CHEMBL3634254
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CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
Basic Information
| ChEMBL ID | CHEMBL3634254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDUSIGSQGZWLMD-IOWSJCHKSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
5.24
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
EC50 1 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.32 | 9.32 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.37 | 8.37 | 4.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 27.5 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.06 | nM | 10.22 | Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... | 26524472 |
| Mu-type opioid receptor | EC50 | = | 0.48 | nM | 9.32 | Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... | 26524472 |
| Delta-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... | 26524472 |
| Kappa-type opioid receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... | 26524472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Delta-type opioid receptor | 4 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Mu-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 |
| 26524472 | 10.1021/acs.jmedchem.5b01270 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine