Compound Detail
CHEMBL1172253
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CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1172253 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AHRZYQWKXXBNHK-UGUSKUCGSA-N |
7
Targets
12
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1535.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.6
Ki 4 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.6 | 9.6 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.8 | 6.8 | 158.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 940.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Delta-type opioid receptor | 3 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Mu-type opioid receptor | 3 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Melanocortin receptor 4 | 2 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Unchecked | 2 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Cholecystokinin receptor type A | 2 |
| 20547453 | 10.1016/j.bmcl.2010.05.078 | Gastrin/cholecystokinin type B receptor | 2 |
Data from ChEMBL 36 via Core Engine