Compound Detail
CHEMBL419591
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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)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL419591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQVUMMPXAAYJRK-AWCRTANDSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
2.91
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.28
IC50 1 meas. best 7.66
Kd 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.86 | 7.86 | 13.8 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Mus musculus CHEMBL375 | Kd | 7.18 | 7.18 | 66.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.52 | nM | 9.28 | Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radiolig... | 15214786 |
| Delta-type opioid receptor | Ki | = | 13.8 | nM | 7.86 | Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radio... | 15214786 |
| Cavia porcellus | IC50 | = | 22.0 | nM | 7.66 | In vitro inhibitory concentration against electrically induced twitches in guine... | 15214786 |
| Mus musculus | Kd | = | 66.07 | nM | 7.18 | In vivo antinociceptive activity by tail-pressure test in mice in the presence o... | 15214786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214786 | 10.1021/jm030649p | Mus musculus | 2 |
| 15214786 | 10.1021/jm030649p | Mu-type opioid receptor | 1 |
| 15214786 | 10.1021/jm030649p | Delta-type opioid receptor | 1 |
| 15214786 | 10.1021/jm030649p | Opioid receptors; mu & delta | 1 |
| 15214786 | 10.1021/jm030649p | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine