Compound Detail
CHEMBL289586
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CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nccs3)cc12
Basic Information
| ChEMBL ID | CHEMBL289586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTZOFFBASUTOMA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.1
MW (Da)
7.92
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-lipoxygenase/FLAP CHEMBL2111402 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-lipoxygenase/FLAP | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neut... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00271-5 | 5-lipoxygenase/FLAP | 1 |
| - | 10.1016/S0960-894X(96)00271-5 | Homo sapiens | 1 |
| - | 10.1016/S0960-894X(96)00271-5 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine