Compound Detail
CHEMBL105587
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Basic Information
| ChEMBL ID | CHEMBL105587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRQGTFOVYZJVQO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
4.04
ALogP
5
HBA
2
HBD
58.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Thromboxane-A synthase CHEMBL4028 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 230.0 | nM | 6.64 | Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-... | 7932529 |
| Thromboxane-A synthase | IC50 | = | 390.0 | nM | 6.41 | Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in micro... | 7932529 |
| Thromboxane-A synthase | IC50 | = | 650.0 | nM | 6.19 | Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-... | 7932529 |
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Tested for inhibitory activity against thromboxane B2 (TXB2) in human platelets | 7932529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932529 | 10.1021/jm00045a011 | Unchecked | 4 |
| 7932529 | 10.1021/jm00045a011 | Thromboxane-A synthase | 2 |
| 7932529 | 10.1021/jm00045a011 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 7932529 | 10.1021/jm00045a011 | Cyclooxygenase | 1 |
| 7932529 | 10.1021/jm00045a011 | Leukotriene B4 receptor 1 | 1 |
| 7932529 | 10.1021/jm00045a011 | Myeloperoxidase | 1 |
| 7932529 | 10.1021/jm00045a011 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine