Compound Detail
CHEMBL4064725
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CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4064725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVXBSVRJYKSJFK-LPNRQUNZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
790.9
MW (Da)
-3.39
ALogP
14
HBA
10
HBD
296.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu opioid receptor-like OR2 CHEMBL3611961 | Ki | 6.62 | 6.62 | 239.4 | 1 |
| Opioid receptor, delta 1b CHEMBL4105711 | Ki | 6.27 | 6.27 | 536.2 | 1 |
| Opioid receptor homologue CHEMBL4105897 | Ki | 6.22 | 6.22 | 608.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu opioid receptor-like OR2 | Ki | = | 239.4 | nM | 6.62 | Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 ce... | 28284867 |
| Opioid receptor, delta 1b | Ki | = | 536.2 | nM | 6.27 | Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK... | 28284867 |
| Opioid receptor homologue | Ki | = | 608.6 | nM | 6.22 | Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK... | 28284867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284867 | 10.1016/j.bmc.2017.02.052 | Mus musculus | 8 |
| 28284867 | 10.1016/j.bmc.2017.02.052 | Mu opioid receptor-like OR2 | 1 |
| 28284867 | 10.1016/j.bmc.2017.02.052 | Opioid receptor homologue | 1 |
| 28284867 | 10.1016/j.bmc.2017.02.052 | Opioid receptor, delta 1b | 1 |
Data from ChEMBL 36 via Core Engine