Compound Detail
CHEMBL295761
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CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL295761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWFKZJIWHDTXTG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.2
MW (Da)
8.67
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.4 | 7.165 | 40.0 | 4 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37.0 | % | Rattus norvegicus |
| Cmax | 5000.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 22.0 | nM | 7.66 | In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human p... | 8410991 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 40.0 | nM | 7.4 | Compound was tested for its inhibitory activity against 5-lipoxygenase in rat. | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 60.0 | nM | 7.22 | Compound was tested for its inhibitory activity against 5-lipoxygenase in rat. | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 60.0 | nM | 7.22 | In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from ra... | 8410991 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 150.0 | nM | 6.82 | Compound was tested for its inhibitory activity against 5-lipoxygenase in rat. | - |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 22000.0 | nM | 4.66 | Compound was tested for its binding activity towards 5-lipoxygenase activating p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80459-X | Rattus norvegicus | 4 |
| - | 10.1016/S0960-894X(00)80459-X | Arachidonate 5-lipoxygenase-activating protein | 3 |
| - | 10.1016/S0960-894X(00)80459-X | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 8410991 | 10.1021/jm00071a008 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
Data from ChEMBL 36 via Core Engine