Compound Detail
CHEMBL2419538
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL2419538 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KTVJZUAZYBDWSQ-CDFUTJIBSA-N |
5
Targets
7
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1224.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.18
EC50 2 meas. best 9.59
IC50 1 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 10.18 | 10.18 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.59 | 9.59 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Substance-P receptor CHEMBL4027 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 2.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.066 | nM | 10.18 | Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells | 23899615 |
| Delta-type opioid receptor | EC50 | = | 0.26 | nM | 9.59 | Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgamm... | 23899615 |
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes | 23899615 |
| Delta-type opioid receptor | IC50 | = | 5.1 | nM | 8.29 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 23899615 |
| Substance-P receptor | Ki | = | 7.8 | nM | 8.11 | Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells | 23899615 |
| Mu-type opioid receptor | EC50 | = | 54.0 | nM | 7.27 | Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS... | 23899615 |
| Mu-type opioid receptor | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes | 23899615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23899615 | 10.1016/j.bmcl.2013.06.065 | Mu-type opioid receptor | 4 |
| 23899615 | 10.1016/j.bmcl.2013.06.065 | Delta-type opioid receptor | 4 |
| 23899615 | 10.1016/j.bmcl.2013.06.065 | Substance-P receptor | 3 |
| 23899615 | 10.1016/j.bmcl.2013.06.065 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine