Compound Detail
CHEMBL150252
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O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL150252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTAFETDONDFNBQ-XODNFHPESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
6.40
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Kd 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.31 | 7.31 | 48.9 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.28 | 7.28 | 52.2 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 48.9 | nM | 7.31 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
| Thromboxane A2 receptor | Kd | = | 52.2 | nM | 7.28 | In vitro for antagonistic activity against thromboxane synthase receptor | 9876106 |
| Homo sapiens | IC50 | = | 500.0 | nM | 6.3 | Inhibition of U-46,619 (1 uM)-induced platelet aggregation in human platelet-ric... | 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 |
| 9876106 | 10.1021/jm980173n | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine