Compound Detail
CHEMBL129365
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O=C(O)CCC/C=C(\c1ccc(CCN(CCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL129365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPHBHPJSMLOFHV-MBAGFTIUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
5.13
ALogP
5
HBA
2
HBD
124.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 100.0 | nM | 7.0 | Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. | 8289199 |
| Thromboxane A2 receptor | IC50 | = | 120.0 | nM | 6.92 | Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PG... | 8289199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8289199 | 10.1021/jm00027a004 | Thromboxane A2 receptor | 1 |
| 8289199 | 10.1021/jm00027a004 | Thromboxane-A synthase | 1 |
| 8289199 | 10.1021/jm00027a004 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine