Compound Detail
CHEMBL349738
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C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL349738 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XEDWKSFZTLIHLE-YTFADBMMSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
1.75
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.32
IC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.32 | 7.0625 | 47.7 | 4 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.03 | 7.03 | 94.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.23 | 6.23 | 589.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 47.7 | nM | 7.32 | Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membran... | 14736254 |
| Kappa-type opioid receptor | Ki | = | 94.3 | nM | 7.03 | Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membra... | 14736254 |
| Mu-type opioid receptor | Ki | = | 104.0 | nM | 6.98 | Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes | 14736254 |
| Mu-type opioid receptor | Ki | = | 104.0 | nM | 6.98 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... | 15857130 |
| Mu-type opioid receptor | Ki | = | 107.3 | nM | 6.97 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain opio... | 15857130 |
| Mu-type opioid receptor | IC50 | = | 589.0 | nM | 6.23 | Inhibition of Opioid receptor mu 1 of guinea pig ileum | 14736254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736254 | 10.1021/jm0310028 | Mu-type opioid receptor | 4 |
| 14736254 | 10.1021/jm0310028 | Rattus norvegicus | 2 |
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 2 |
| 14736254 | 10.1021/jm0310028 | Delta-type opioid receptor | 1 |
| 14736254 | 10.1021/jm0310028 | Kappa-type opioid receptor | 1 |
| 14736254 | 10.1021/jm0310028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine