Compound Detail
CHEMBL1172245
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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)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1172245 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VEMKPSHWNYIGPG-OHNIKRKESA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1507.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Ki 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 20547453 |
| Mu-type opioid receptor | Ki | = | 7.4 | nM | 8.13 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 20547453 |
| Delta-type opioid receptor | IC50 | = | 7.943 | nM | 8.1 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 20547453 |
| Mu-type opioid receptor | IC50 | = | 31.62 | nM | 7.5 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 20547453 |
| Delta-type opioid receptor | IC50 | = | 240.0 | nM | 6.62 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 20547453 |
| Mu-type opioid receptor | IC50 | = | 330.0 | nM | 6.48 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 20547453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Mu-type opioid receptor | 3 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Delta-type opioid receptor | 3 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Unchecked | 2 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Gastrin/cholecystokinin type B receptor | 1 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine