Compound Detail
CHEMBL365983
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL365983 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KSVLXWHLBMOFAO-MCEBTLFFSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
2.29
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.85
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.85 | 10.16 | 0.0 | 2 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.59 | 7.59 | 25.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.014 | nM | 10.85 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... | 15857130 |
| Mu-type opioid receptor | Ki | = | 0.34 | nM | 9.47 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 24613457 |
| Delta-type opioid receptor | Ki | = | 25.4 | nM | 7.59 | Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley ra... | 24613457 |
| Mu-type opioid receptor | IC50 | = | 207.0 | nM | 6.68 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 24613457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613457 | 10.1016/j.bmc.2014.02.015 | Delta-type opioid receptor | 6 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Mu-type opioid receptor | 5 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Kappa-type opioid receptor | 2 |
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 1 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine