Compound Detail
CHEMBL3781680
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(N)=O
Basic Information
| ChEMBL ID | CHEMBL3781680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSMPYVZTHHPQKD-HXVUFMGFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
-0.16
ALogP
8
HBA
10
HBD
264.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Ki 2 meas. best 9.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.73 | 9.73 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.187 | nM | 9.73 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... | 26713106 |
| Mu-type opioid receptor | IC50 | = | 5.9 | nM | 8.23 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 26713106 |
| Delta-type opioid receptor | IC50 | = | 7.7 | nM | 8.11 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 26713106 |
| Delta-type opioid receptor | Ki | = | 290.0 | nM | 6.54 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... | 26713106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26713106 | 10.1021/acsmedchemlett.5b00359 | Substance-P receptor | 2 |
| 26713106 | 10.1021/acsmedchemlett.5b00359 | Mu-type opioid receptor | 2 |
| 26713106 | 10.1021/acsmedchemlett.5b00359 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine