Compound Detail
CHEMBL291539
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Basic Information
| ChEMBL ID | CHEMBL291539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMZRHVZFESEBFJ-AUEPDCJTSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
5.73
ALogP
5
HBA
2
HBD
105.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Kd 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.51 | 7.51 | 31.2 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 6.82 | 6.82 | 153.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 31.2 | nM | 7.51 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
| Thromboxane-A synthase | IC50 | = | 31.2 | nM | 7.51 | In vitro inhibition of thromboxane synthase (TSI) activity was determined by usi... | 9873463 |
| Thromboxane A2 receptor | Kd | = | 153.1 | nM | 6.82 | In vitro for antagonistic activity against thromboxane synthase receptor | 9876106 |
| Thromboxane A2 receptor | Kd | = | 153.1 | nM | 6.82 | In vitro thromboxane receptor antagonism was determined using a human platelet b... | 9873463 |
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 |
| 9873463 | 10.1016/s0960-894x(98)00353-9 | Thromboxane A2 receptor | 1 |
| 9873463 | 10.1016/s0960-894x(98)00353-9 | Thromboxane-A synthase | 1 |
| 9873463 | 10.1016/s0960-894x(98)00353-9 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine