Compound Detail
CHEMBL58332
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O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL58332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTCQRNQPODCPAS-IMDLGZNOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
6.17
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.09
Kd 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.81 | 7.81 | 15.5 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.09 | 7.09 | 82.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 15.5 | nM | 7.81 | In vitro thromboxane receptor antagonism was determined using a human platelet b... | 9873463 |
| Thromboxane-A synthase | IC50 | = | 82.1 | nM | 7.09 | In vitro inhibition of thromboxane synthase (TSI) activity was determined by usi... | 9873463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873463 | 10.1016/s0960-894x(98)00353-9 | Thromboxane A2 receptor | 1 |
| 9873463 | 10.1016/s0960-894x(98)00353-9 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine