Compound Detail
CHEMBL38884
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CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL38884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCWOCVTZGLAYIS-FNTLCPBMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.2
MW (Da)
9.02
ALogP
7
HBA
1
HBD
85.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| 5-lipoxygenase/FLAP CHEMBL2111402 | IC50 | 6.22 | 5.57 | 600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of Leukotriene biosynthesis in calcium ionophore A23187 stimulated hu... | 28784429 |
| 5-lipoxygenase/FLAP | IC50 | = | 600.0 | nM | 6.22 | Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measu... | - |
| 5-lipoxygenase/FLAP | IC50 | = | 12000.0 | nM | 4.92 | 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 |
| 28784429 | 10.1016/j.ejmech.2017.07.019 | Unchecked | 1 |
| 28784429 | 10.1016/j.ejmech.2017.07.019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine