Compound Detail
CHEMBL126617
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Basic Information
| ChEMBL ID | CHEMBL126617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRADLNGHQMLFDH-GQCTYLIASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
3.02
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 16.0 | nM | 7.8 | In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined | 8254620 |
| K562 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| Peritoneal macrophage cell | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... | 19875299 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of TNFalpha induced NF-kappaB activation in human A549 cells by lucif... | 19883086 |
| HepG2 | IC50 | = | 14900.0 | nM | 4.83 | Growth inhibition of human HepG2 cells after 48 hrs by MTT assay | 19875299 |
| COLO 205 | IC50 | = | 19800.0 | nM | 4.7 | Growth inhibition of human COLO205 cells after 48 hrs by MTT assay | 19875299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8254620 | 10.1021/jm00076a019 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8254620 | 10.1021/jm00076a019 | Cyclooxygenase | 1 |
| 15658859 | 10.1021/jm049444m | Tubulin beta-1 chain | 1 |
| 19883086 | 10.1021/jm901278z | Unchecked | 1 |
| 19883086 | 10.1021/jm901278z | NCI-H2009 | 1 |
| 19883086 | 10.1021/jm901278z | A549 | 1 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | Peritoneal macrophage cell | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | HepG2 | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | COLO 205 | 1 |
| 20705463 | 10.1016/j.bmcl.2010.07.094 | Helicobacter pylori | 1 |
Data from ChEMBL 36 via Core Engine