Compound Detail
CHEMBL4175712
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Basic Information
| ChEMBL ID | CHEMBL4175712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOURAKVVPNVQQX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.08
ALogP
5
HBA
2
HBD
75.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.16 | 4.16 | 69250.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.05 | 4.035 | 89660.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 760.0 | nM | 6.12 | Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues)... | 29939742 |
| PBMC | IC50 | = | 69250.0 | nM | 4.16 | Immunosuppressive activity against human PBMC assessed as inhibition of PHA-stim... | 29939742 |
| Jurkat | IC50 | = | 89660.0 | nM | 4.05 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 29939742 |
| Jurkat | IC50 | = | 95630.0 | nM | 4.02 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 29939742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939742 | 10.1021/acs.jmedchem.8b00373 | Jurkat | 3 |
| 29939742 | 10.1021/acs.jmedchem.8b00373 | No relevant target | 3 |
| 29939742 | 10.1021/acs.jmedchem.8b00373 | PBMC | 2 |
| 29939742 | 10.1021/acs.jmedchem.8b00373 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine