Compound Detail
CHEMBL387816
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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL387816 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RZZXLHCBXYDTOF-KPQYALRZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
-0.03
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.65 | 6.65 | 225.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 9.4 | nM | 8.03 | Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord me... | 20178322 |
| Mu-type opioid receptor | Ki | = | 225.9 | nM | 6.65 | Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells | 18329886 |
| Mu-type opioid receptor | IC50 | = | 3810.0 | nM | 5.42 | Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane | 17395470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329886 | 10.1016/j.bmc.2008.02.074 | Mu-type opioid receptor | 3 |
| 17395470 | 10.1016/j.bmc.2007.03.009 | Mu-type opioid receptor | 1 |
| 20178322 | 10.1021/jm901352b | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine