Compound Detail
CHEMBL269842
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL269842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCPSDLOTJZKOSW-IZBQCXFTSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
765.9
MW (Da)
3.87
ALogP
7
HBA
6
HBD
191.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 2 meas. best 9.61
Kd 1 meas. best 9.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.61 | 9.61 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 9.45 | 9.45 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.88 | 7.88 | 13.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.3 | 7.3 | 50.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.29 | 5.29 | 5176.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.248 | nM | 9.61 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 18311909 |
| Delta-type opioid receptor | Kd | = | 0.3548 | nM | 9.45 | Antagonist activity at delta opioid receptor in electrically stimulated-mouse va... | 18311909 |
| Mu-type opioid receptor | Ki | = | 13.2 | nM | 7.88 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 18311909 |
| Mu-type opioid receptor | IC50 | = | 50.6 | nM | 7.3 | Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibit... | 18311909 |
| Delta-type opioid receptor | IC50 | = | 5176.0 | nM | 5.29 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18311909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18311909 | 10.1021/jm7014765 | Delta-type opioid receptor | 3 |
| 18311909 | 10.1021/jm7014765 | Mu-type opioid receptor | 2 |
| 18311909 | 10.1021/jm7014765 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine