Compound Detail
CHEMBL36331
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CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3cscn3)ccc2n1Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL36331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTOJXLORSZWYNQ-DPNNOFEESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.2
MW (Da)
7.92
ALogP
8
HBA
1
HBD
85.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-lipoxygenase/FLAP CHEMBL2111402 | IC50 | 6.75 | 5.855 | 180.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-lipoxygenase/FLAP | IC50 | = | 180.0 | nM | 6.75 | Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measu... | - |
| 5-lipoxygenase/FLAP | IC50 | = | 11000.0 | nM | 4.96 | 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 | 2 |
| - | 10.1016/S0960-894X(96)00271-5 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine