Compound Detail
CHEMBL1790572
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CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1790572 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VSSCUIYBWPVPBX-MMKSBDTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
989.2
MW (Da)
-1.90
ALogP
15
HBA
13
HBD
359.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 5.5 | nM | 8.26 | Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain memb... | 2878079 |
| Delta-type opioid receptor | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membran... | 2878079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2878079 | 10.1021/jm00161a037 | Mu-type opioid receptor | 1 |
| 2878079 | 10.1021/jm00161a037 | Delta-type opioid receptor | 1 |
| 2878079 | 10.1021/jm00161a037 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine