Compound Detail
CHEMBL2419542
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2419542 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CJYLEVUNMXXSAG-ZTNHBREUSA-N |
5
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
982.0
MW (Da)
5.13
ALogP
9
HBA
8
HBD
233.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.05
EC50 2 meas. best 9.1
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.41 | 6.41 | 390.0 | 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 | = | 0.089 | nM | 10.05 | Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells | 23899615 |
| Delta-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes | 23899615 |
| Mu-type opioid receptor | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS... | 23899615 |
| Delta-type opioid receptor | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgamm... | 23899615 |
| Delta-type opioid receptor | IC50 | = | 9.1 | nM | 8.04 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 23899615 |
| Mu-type opioid receptor | Ki | = | 33.0 | nM | 7.48 | Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes | 23899615 |
| Mu-type opioid receptor | IC50 | = | 390.0 | nM | 6.41 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 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