Compound Detail
CHEMBL440096
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Basic Information
| ChEMBL ID | CHEMBL440096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEKQERHYRPEXLS-ZMOGYAJESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
4.81
ALogP
4
HBA
3
HBD
110.4
PSA (Ų)
0.15
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 11.0 | nM | 7.96 | In vitro activity on thromboxane A2 synthase inhibition in gel filtered human pl... | 10197967 |
| Thromboxane A2 receptor | IC50 | = | 32.0 | nM | 7.5 | In vitro activity on thromboxane A2 receptor antagonism in gel filtered human pl... | 10197967 |
| Homo sapiens | EC50 | = | 1600.0 | nM | 5.8 | In vitro activity expressed as EC50 for inhibition of collagen induced platelet ... | 10197967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197967 | 10.1021/jm9707941 | Thromboxane A2 receptor | 1 |
| 10197967 | 10.1021/jm9707941 | Thromboxane-A synthase | 1 |
| 10197967 | 10.1021/jm9707941 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine