Compound Detail
CHEMBL5270846
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CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5270846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDUJSUBECFEVDI-IGIMMJHKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
5.77
ALogP
9
HBA
1
HBD
124.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 4.7 | nM | 8.33 | Inhibition of TXA2 synthetase (unknown origin) | 34313432 |
| Unchecked | IC50 | = | 68.0 | nM | 7.17 | Inhibition of PAF (unknown origin) | 34313432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34313432 | 10.1021/acs.jmedchem.1c00683 | Thromboxane-A synthase | 1 |
| 34313432 | 10.1021/acs.jmedchem.1c00683 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine