Compound Detail
CHEMBL1946851
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Basic Information
| ChEMBL ID | CHEMBL1946851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGEIKBLLWKMFGW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.2
MW (Da)
4.15
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.22 | 6.22 | 599.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.17 | 4.17 | 68300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 50.0 | nM | 7.3 | Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/mic... | 22245049 |
| Dihydrofolate reductase | IC50 | = | 599.0 | nM | 6.22 | Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 ... | 28235702 |
| Jurkat | IC50 | = | 68300.0 | nM | 4.17 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 28235702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Jurkat | 2 |
| 22245049 | 10.1016/j.ejmech.2011.12.038 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | Dihydrofolate reductase | 1 |
| 28235702 | 10.1016/j.ejmech.2017.02.017 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine