Compound Detail
CHEMBL99217
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Basic Information
| ChEMBL ID | CHEMBL99217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXWSHKALJVLTCA-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.94
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.22 | 8.0867 | 0.6 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.22 | 8.52 | 0.6 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2000.0 | nM | Rattus norvegicus |
| Cmax | 2000.0 | nM | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.6 | nM | 9.22 | Compound was evaluated for production of leukotriene B4 in Ca+2 -ionophore -acti... | 9288168 |
| Unchecked | IC50 | = | 0.6 | nM | 9.22 | Inhibition of Leukotriene B4 production in human blood Polymorphonuclear neutrop... | 34213340 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 15.0 | nM | 7.82 | Compound was evaluated for the potency to inhibit oxidation of arachidonic acid ... | 9288168 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of potato tuber 5LOX by polarographic method | 20045317 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human 5-LO expressed in Sf9 cells by spectrophotometric assay | 34213340 |
| Homo sapiens | IC50 | = | 30.0 | nM | 7.52 | Compound was evaluated for production of leukotriene B4 in human whole blood (HW... | 9288168 |
| Homo sapiens | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Leukotriene B4 production in human whole blood | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288168 | 10.1021/jm970046b | Homo sapiens | 2 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 2 |
| 9288168 | 10.1021/jm970046b | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 9288168 | 10.1021/jm970046b | ADMET | 1 |
| 9288168 | 10.1021/jm970046b | Rattus norvegicus | 1 |
| 20045317 | 10.1016/j.bmcl.2009.12.047 | Unchecked | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Homo sapiens | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine