Compound Detail
CHEMBL22789
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N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc(C4(O)CC5COC(C4)O5)c3)cc2n1
Basic Information
| ChEMBL ID | CHEMBL22789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZOVJNIKHQXVIU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.81
ALogP
7
HBA
1
HBD
97.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.64 | 8.105 | 2.3 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.3 | nM | 8.64 | Compound was evaluated for in vitro inhibition of leukotriene (LTB4) in human pe... | 9871745 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 27.0 | nM | 7.57 | Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygena... | 9871745 |
| Unchecked | IC50 | = | 27.0 | nM | 7.57 | Inhibition of potato tuber 5LOX by polarographic method | 20045317 |
| Homo sapiens | IC50 | = | 36.0 | nM | 7.44 | Compound was evaluated for in vitro inhibition of leukotriene (LTB4) in human wh... | 9871745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871745 | 10.1016/s0960-894x(98)00201-7 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 9871745 | 10.1016/s0960-894x(98)00201-7 | Unchecked | 1 |
| 9871745 | 10.1016/s0960-894x(98)00201-7 | Homo sapiens | 1 |
| 9871745 | 10.1016/s0960-894x(98)00201-7 | Rattus norvegicus | 1 |
| 20045317 | 10.1016/j.bmcl.2009.12.047 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine