Compound Detail
CHEMBL424139
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O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL424139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAIFYHJQVYBYOE-JRXWSOMVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.27
ALogP
7
HBA
2
HBD
117.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.29 | 7.29 | 50.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 50.8 | nM | 7.29 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9876106 | 10.1021/jm980173n | Thromboxane A2 receptor | 1 |
| 9876106 | 10.1021/jm980173n | Thromboxane-A synthase | 1 |
| 9876106 | 10.1021/jm980173n | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine