Compound Detail
CHEMBL5209405
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Basic Information
| ChEMBL ID | CHEMBL5209405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLAPQJIQMWVQKM-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
5.52
ALogP
5
HBA
2
HBD
75.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.63
IC50 1 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
| U-937 CHEMBL612794 | EC50 | 6.63 | 6.39 | 235.0 | 2 |
| THP-1 CHEMBL614245 | EC50 | 6.43 | 6.365 | 372.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 114.0 | nM | 6.94 | Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expr... | 36162075 |
| U-937 | EC50 | = | 235.0 | nM | 6.63 | Induction of cell differentiation in human U-937 cells measured for 2 days by fl... | 36162075 |
| THP-1 | EC50 | = | 372.0 | nM | 6.43 | Induction of cell differentiation in human THP-1 cells measured for 2 days by fl... | 36162075 |
| THP-1 | EC50 | = | 499.0 | nM | 6.3 | Induction of apoptosis in human THP-1 cells measured after 3 days by Annexin-V-F... | 36162075 |
| U-937 | EC50 | = | 701.0 | nM | 6.15 | Induction of apoptosis in human U-937 cells measured after 3 days by Annexin-V-F... | 36162075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36162075 | 10.1021/acs.jmedchem.2c00496 | THP-1 | 3 |
| 36162075 | 10.1021/acs.jmedchem.2c00496 | U-937 | 2 |
| 36162075 | 10.1021/acs.jmedchem.2c00496 | MV4-11 | 2 |
| 36162075 | 10.1021/acs.jmedchem.2c00496 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 36162075 | 10.1021/acs.jmedchem.2c00496 | No relevant target | 1 |
| 36162075 | 10.1021/acs.jmedchem.2c00496 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine