Compound Detail
CHEMBL8101
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O=C([O-])CCC/C=C\C[C@@H]1C2CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL8101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXQQPGSIAMTSKK-LVQRECHXSA-M |
| Parent Compound | CHEMBL1204648 |
| Active Moiety | CHEMBL1204648 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
3.58
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 8.54 | 8.155 | 2.9 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 2.9 | nM | 8.54 | Inhibitory activity against aggregation of rat washed platelets (induced by 4 ug... | 2137879 |
| Rattus norvegicus | IC50 | = | 16.9 | nM | 7.77 | Inhibitory activity against rat thoracic aorta(induced by 30 nM of U-46619) | 2137879 |
| Homo sapiens | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against aggregation of human platelet-rich plasma(induced by... | 2137879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2137879 | 10.1021/jm00165a022 | Rattus norvegicus | 2 |
| 2137879 | 10.1021/jm00165a022 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine