Compound Detail
CHEMBL120181
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Basic Information
| ChEMBL ID | CHEMBL120181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBMBJNYANOLTNM-WJTDDFOZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.87
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL4028 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clottin... | 7932586 |
| Thromboxane A2 receptor | IC50 | = | 80.0 | nM | 7.1 | In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 295... | 7932586 |
| Homo sapiens | IC50 | = | 440.0 | nM | 6.36 | Tested in vitro for the umolar concentration required to inhibit U-46,619-induce... | 7932586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932586 | 10.1021/jm00047a016 | Thromboxane-A synthase | 1 |
| 7932586 | 10.1021/jm00047a016 | Thromboxane A2 receptor | 1 |
| 7932586 | 10.1021/jm00047a016 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine