Compound Detail
CHEMBL151519
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O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL151519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAKWDHBZKHMQPN-AZDWBHJSSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
6.10
ALogP
5
HBA
2
HBD
105.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.23
Kd 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 8.23 | 8.15 | 5.9 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.2 | 7.09 | 62.6 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 5.9 | nM | 8.23 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
| Thromboxane-A synthase | IC50 | = | 8.5 | nM | 8.07 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
| Thromboxane A2 receptor | Kd | = | 62.6 | nM | 7.2 | In vitro for antagonistic activity against thromboxane synthase receptor | 9876106 |
| Thromboxane A2 receptor | Kd | = | 104.7 | nM | 6.98 | In vitro for antagonistic activity against thromboxane synthase receptor | 9876106 |
| Homo sapiens | IC50 | = | 5000.0 | nM | 5.3 | 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 | 2 |
| 9876106 | 10.1021/jm980173n | Thromboxane-A synthase | 2 |
| 9876106 | 10.1021/jm980173n | No relevant target | 2 |
| 9876106 | 10.1021/jm980173n | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine