Compound Detail
CHEMBL3780776
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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)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3780776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCJDWNUHDMSTQS-QEHHYHKYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1108.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.0 | 8.0 | 9.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.27 | 6.27 | 533.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.99 | nM | 9.0 | Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liqui... | 26713106 |
| Mu-type opioid receptor | Ki | = | 9.91 | nM | 8.0 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... | 26713106 |
| Mu-type opioid receptor | IC50 | = | 137.0 | nM | 6.86 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 26713106 |
| Delta-type opioid receptor | IC50 | = | 384.0 | nM | 6.42 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 26713106 |
| Delta-type opioid receptor | Ki | = | 533.0 | nM | 6.27 | 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