Compound Detail
CHEMBL433978
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL433978 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WNVWQEYGDYDQLY-WGTDLESSSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
-0.57
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.52
IC50 2 meas. best 10.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.52 | 9.77 | 0.0 | 3 |
| Mus musculus CHEMBL375 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.67 | 5.67 | 2162.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.03 | nM | 10.52 | The binding affinity was measured using [3H]-DIDII against Opioid receptor delta... | 9083489 |
| Mus musculus | IC50 | = | 0.038 | nM | 10.42 | The inhibitory concentration activity was measured on electrically induced contr... | 9083489 |
| Delta-type opioid receptor | Ki | = | 0.153 | nM | 9.81 | The binding affinity was measured using [3H]- TIPPsi against Opioid receptor del... | 9083489 |
| Delta-type opioid receptor | Ki | = | 1.05 | nM | 8.98 | The binding affinity was measured using [3H]naltrindole against Opioid receptor ... | 9083489 |
| Mu-type opioid receptor | Ki | = | 660.0 | nM | 6.18 | The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 ... | 9083489 |
| Cavia porcellus | IC50 | = | 2162.0 | nM | 5.67 | The inhibitory concentration activity was measured on guinea pig ileum (GPI) | 9083489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083489 | 10.1021/jm9602726 | Delta-type opioid receptor | 3 |
| 9083489 | 10.1021/jm9602726 | Mu-type opioid receptor | 1 |
| 9083489 | 10.1021/jm9602726 | Kappa-type opioid receptor | 1 |
| 9083489 | 10.1021/jm9602726 | Mus musculus | 1 |
| 9083489 | 10.1021/jm9602726 | Cavia porcellus | 1 |
| 9083489 | 10.1021/jm9602726 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine