Compound Detail
CHEMBL3780818
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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(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL3780818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTWPYQOXXLXWJD-OXSQTJFYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1081.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.66 | 8.37 | 2.2 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.7 | 7.7 | 20.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.27 | 6.27 | 538.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liqui... | 26713106 |
| Substance-P receptor | Ki | = | 8.33 | nM | 8.08 | Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequ... | 26713106 |
| Mu-type opioid receptor | Ki | = | 20.2 | nM | 7.7 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... | 26713106 |
| Mu-type opioid receptor | IC50 | = | 538.0 | nM | 6.27 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 26713106 |
| Delta-type opioid receptor | IC50 | = | 1660.0 | nM | 5.78 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 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