Compound Detail
CHEMBL96727
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N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL96727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXCNRQBBNYHOOQ-WMUKYIDKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
92.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Kd 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 20.0 | nM | 7.7 | Compound was tested for thromboxane TXA2 synthase inhibitory activity using huma... | - |
| Thromboxane A2 receptor | Kd | = | 1258.93 | nM | 5.9 | Thromboxane (TXA2) receptor antagonist activity using human platelet | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00004-2 | Thromboxane-A synthase | 5 |
| - | 10.1016/0960-894X(96)00004-2 | Canis familiaris | 2 |
| - | 10.1016/0960-894X(96)00004-2 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine