Compound Detail
CHEMBL3759981
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3759981 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ADGBJGBZINGZOT-DUQWPARQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
777.9
MW (Da)
1.63
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
EC50 2 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.94 | 7.94 | 11.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.77 | 7.77 | 16.8 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.12 | 6.12 | 750.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.77 | 5.77 | 1698.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.37 | 5.37 | 4248.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 11.48 | nM | 7.94 | Agonist activity at human recombinant MOR expressed in CHO cells assessed as cal... | 26785295 |
| Mu-type opioid receptor | Ki | = | 16.82 | nM | 7.77 | Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid sci... | 26785295 |
| Kappa-type opioid receptor | Ki | = | 750.7 | nM | 6.12 | Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogena... | 26785295 |
| Kappa-type opioid receptor | EC50 | = | 1698.24 | nM | 5.77 | Agonist activity at human recombinant KOR expressed in CHO cells assessed as cal... | 26785295 |
| Delta-type opioid receptor | Ki | = | 4248.85 | nM | 5.37 | Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate... | 26785295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26785295 | 10.1016/j.ejmech.2015.12.012 | Kappa-type opioid receptor | 3 |
| 26785295 | 10.1016/j.ejmech.2015.12.012 | Mu-type opioid receptor | 3 |
| 26785295 | 10.1016/j.ejmech.2015.12.012 | Mus musculus | 2 |
| 26785295 | 10.1016/j.ejmech.2015.12.012 | Delta-type opioid receptor | 2 |
| 26785295 | 10.1016/j.ejmech.2015.12.012 | Rattus norvegicus | 1 |
| 26785295 | 10.1016/j.ejmech.2015.12.012 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine