Compound Detail
CHEMBL3633564
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Basic Information
| ChEMBL ID | CHEMBL3633564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHQAJFNLPQULSV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
5.22
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.67
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.33 | 4.33 | 46810.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6.0 | nM | 8.22 | Antiferroptotic activity in human HT1080 cells assessed as inhibition of erastin... | 26696014 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of erastin-induced cell death in human HT-1080 cells | 36543035 |
| HT-1080 | IC50 | = | 6.0 | nM | 8.22 | Anti-ferroptotic activity against Erastin-induced human HT-1080 cells assessed a... | 38996382 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of 15-LOX (unknown origin) | 38171251 |
| No relevant target | IC50 | = | 46810.0 | nM | 4.33 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 38665835 |
| No relevant target | IC50 | = | 46810.0 | nM | 4.33 | Antioxidant activity assessed as DPPH radical scavenging activity incubated unde... | 38608329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26410073 | 10.1016/j.bmcl.2015.09.041 | Leishmania major | 5 |
| 38665835 | 10.1039/d4md00038b | No relevant target | 3 |
| 38608329 | 10.1016/j.bmc.2024.117716 | No relevant target | 3 |
| 26410073 | 10.1016/j.bmcl.2015.09.041 | U2OS | 1 |
| 26410073 | 10.1016/j.bmcl.2015.09.041 | RAW264.7 | 1 |
| 26410073 | 10.1016/j.bmcl.2015.09.041 | ADMET | 1 |
| 26696014 | 10.1021/acs.jmedchem.5b01641 | NON-PROTEIN TARGET | 1 |
| 36543035 | 10.1016/j.ejmech.2022.115015 | Unchecked | 1 |
| 38996382 | 10.1021/acs.jmedchem.4c00211 | HT-1080 | 1 |
| 38171251 | 10.1016/j.bmc.2023.117564 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine