Compound Detail
CHEMBL3085298
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3085298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWBHIDKWXAKDNX-KCRBBIKOSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
3.13
ALogP
5
HBA
5
HBD
148.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.52
IC50 1 meas. best 5.82
Kd 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.52 | 9.16 | 0.0 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 9.57 | 9.57 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.03 | nM | 10.52 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Delta-type opioid receptor | Kd | = | 0.2692 | nM | 9.57 | Antagonist activity against deltorphin in mouse vas deferens assay | 15267245 |
| Unchecked | Ki | = | 15.7 | nM | 7.8 | Binding affinity for rat Opioid receptor mu 1 | 15267245 |
| Mu-type opioid receptor | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Opioid receptor mu 1 in guinea pig ileum assay | 15267245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267245 | 10.1021/jm040033f | Unchecked | 3 |
| 15267245 | 10.1021/jm040033f | Delta-type opioid receptor | 1 |
| 15267245 | 10.1021/jm040033f | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine