Compound Detail
CHEMBL3780686
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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]1Cc2ccccc2CN(CCC(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3780686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCUGZTRVJVPHRW-CRDWDMSXSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1022.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.72
IC50 2 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.72 | 8.445 | 1.9 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.52 | 7.52 | 30.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liqui... | 26713106 |
| Mu-type opioid receptor | Ki | = | 3.07 | nM | 8.51 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... | 26713106 |
| Substance-P receptor | Ki | = | 6.72 | nM | 8.17 | Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequ... | 26713106 |
| Delta-type opioid receptor | Ki | = | 7.07 | nM | 8.15 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... | 26713106 |
| Delta-type opioid receptor | IC50 | = | 10.3 | nM | 7.99 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 26713106 |
| Mu-type opioid receptor | IC50 | = | 30.1 | nM | 7.52 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 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