Compound Detail
CHEMBL3818031
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Basic Information
| ChEMBL ID | CHEMBL3818031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMJMVVCOCCXSSD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
398.3
MW (Da)
6.18
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.01
Kd 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Kd | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 5.99 | 10'5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 9.7 | nM | 8.01 | Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expr... | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Kd | = | 12.0 | nM | 7.92 | Binding affinity to N-terminally truncated human DHODH (Met30 to Arg396 residues... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00024J | Dihydroorotate dehydrogenase (quinone), mitochondrial | 6 |
Data from ChEMBL 36 via Core Engine