Compound Detail
CHEMBL999
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Basic Information
| ChEMBL ID | CHEMBL999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTNUDOFZCWSZMS-JXMROGBWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
270.2
MW (Da)
3.00
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.7 | 6.53 | 200.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Junin virus CHEMBL4523072 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 200.0 | nM | 6.7 | Immunosuppressive activity expressed as ability to inhibit human recombinant dih... | 9873513 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 435.0 | nM | 6.36 | In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) | 14684297 |
| Mus musculus | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested in vitro for immunosuppressive activity which was measured i... | 9873513 |
| Junin virus | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against JUNV | 33539089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684297 | 10.1016/j.bmcl.2003.10.021 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 9873513 | 10.1016/s0960-894x(98)00365-5 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 9873513 | 10.1016/s0960-894x(98)00365-5 | Mus musculus | 1 |
| 33539089 | 10.1021/acs.jmedchem.0c01467 | Junin virus | 1 |
| 33539089 | 10.1021/acs.jmedchem.0c01467 | A549 | 1 |
| 33539089 | 10.1021/acs.jmedchem.0c01467 | Vero | 1 |
Data from ChEMBL 36 via Core Engine