Compound Detail
CHEMBL98611
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Basic Information
| ChEMBL ID | CHEMBL98611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMAQHJDHWDHPFY-XTQSDGFTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.64
ALogP
9
HBA
2
HBD
121.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL4028 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibition of thromboxane B2 production in rat whole blood. | 8411014 |
| Cavia porcellus | IC50 | = | 2370.0 | nM | 5.62 | Inhibition of K+ induced contractions of the isolated guinea pig ileum. | 8411014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8411014 | 10.1021/jm00072a017 | Thromboxane-A synthase | 1 |
| 8411014 | 10.1021/jm00072a017 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine