Compound Detail
CHEMBL3143818
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3143818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHRKDWCBKIOLKI-WOFUPGFCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.9
MW (Da)
5.66
ALogP
7
HBA
5
HBD
162.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Ki 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.04 | 5.04 | 9049.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.37 | nM | 9.43 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 16942034 |
| Delta-type opioid receptor | Ki | = | 0.64 | nM | 9.19 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 16942034 |
| Mu-type opioid receptor | IC50 | = | 375.0 | nM | 6.43 | Agonist activity at mu opioid receptor assessed as inhibition of electrically-ev... | 16942034 |
| Delta-type opioid receptor | IC50 | = | 9049.0 | nM | 5.04 | Agonist activity at delta opioid receptor assessed as inhibition of electrically... | 16942034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942034 | 10.1021/jm060741w | Delta-type opioid receptor | 3 |
| 16942034 | 10.1021/jm060741w | Mu-type opioid receptor | 2 |
| 16942034 | 10.1021/jm060741w | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine