Compound Detail
CHEMBL539177
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CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL539177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXTWRRGVIKIQFB-GGFUHWEBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
3.67
ALogP
10
HBA
1
HBD
126.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 44.0 | nM | 7.36 | In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human... | 11814792 |
| Oryctolagus cuniculus | IC50 | = | 610.0 | nM | 6.21 | In vitro inhibition of platelet activating factor induced platelet aggregation i... | 11814792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814792 | 10.1016/s0960-894x(01)00731-4 | Oryctolagus cuniculus | 1 |
| 11814792 | 10.1016/s0960-894x(01)00731-4 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine