Compound Detail
CHEMBL4083712
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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]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4083712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDKMYXVTHNNGBM-LSEUOHNPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
953.0
MW (Da)
-5.56
ALogP
19
HBA
13
HBD
375.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu opioid receptor-like OR2 CHEMBL3611961 | Ki | 6.65 | 6.65 | 223.1 | 1 |
| Opioid receptor, delta 1b CHEMBL4105711 | Ki | 6.28 | 6.28 | 528.3 | 1 |
| Opioid receptor homologue CHEMBL4105897 | Ki | 6.07 | 6.07 | 843.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu opioid receptor-like OR2 | Ki | = | 223.1 | nM | 6.65 | Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 ce... | 28284867 |
| Opioid receptor, delta 1b | Ki | = | 528.3 | nM | 6.28 | Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK... | 28284867 |
| Opioid receptor homologue | Ki | = | 843.1 | nM | 6.07 | 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 | 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