Compound Detail
CHEMBL445869
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Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL445869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLFXDTKFNGHPEX-UYGLSEIWSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
0.18
ALogP
10
HBA
6
HBD
245.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.73 | 6.73 | 185.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.24 | nM | Cavia porcellus |
| Ke | 18.9 | nM | Cavia porcellus |
| Ke | 9.78 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.02 | nM | 8.99 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18800771 |
| Delta-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 18800771 |
| Kappa-type opioid receptor | Ki | = | 185.0 | nM | 6.73 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 18800771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800771 | 10.1021/jm8004702 | Mu-type opioid receptor | 2 |
| 18800771 | 10.1021/jm8004702 | Kappa-type opioid receptor | 2 |
| 18800771 | 10.1021/jm8004702 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine