Compound Detail
CHEMBL1221512
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CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
Basic Information
| ChEMBL ID | CHEMBL1221512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGOKBMWPBDRDGN-IBXSQZDTSA-N |
15
Targets
29
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
1.75
ALogP
9
HBA
4
HBD
136.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 18 meas. best 7.57
Ki 11 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.57 | 6.16 | 27.0 | 4 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.94 | 6.94 | 114.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 6.37 | 6.37 | 432.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.34 | 6.34 | 456.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.31 | 5.7833 | 493.0 | 3 |
| Substance-K receptor CHEMBL2327 | Ki | 6.27 | 6.27 | 536.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 6.09 | 6.09 | 813.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.9 | 5.9 | 1268.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.79 | 5.79 | 1609.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.53 | 5.53 | 2963.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 5.5 | 5.5 | 3136.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.49 | 5.49 | 3216.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 5.47 | 5.47 | 3395.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.45 | 5.45 | 3568.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21299244 | 10.1021/jm101067y | PC-3 | 3 |
| 21299244 | 10.1021/jm101067y | DU-145 | 2 |
| 9301658 | 10.1021/jm970226l | Mus musculus | 1 |
| 16680159 | 10.1038/nchembio790 | PC-3 | 1 |
| 21299244 | 10.1021/jm101067y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine