Compound Detail
CHEMBL2419544
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2419544 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DSXDZHLLPRAKKT-XCRGKUJJSA-N |
5
Targets
8
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
925.9
MW (Da)
3.72
ALogP
9
HBA
8
HBD
233.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.54
EC50 2 meas. best 8.0
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Substance-P receptor CHEMBL4027 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 59.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.29 | nM | 9.54 | Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes | 23899615 |
| Substance-P receptor | Ki | = | 4.2 | nM | 8.38 | Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells | 23899615 |
| Delta-type opioid receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes | 23899615 |
| Mu-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS... | 23899615 |
| Delta-type opioid receptor | IC50 | = | 21.0 | nM | 7.68 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 23899615 |
| Mu-type opioid receptor | IC50 | = | 26.0 | nM | 7.58 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 23899615 |
| Delta-type opioid receptor | EC50 | = | 27.0 | nM | 7.57 | Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgamm... | 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 | Rattus norvegicus | 3 |
| 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