Compound Detail
CHEMBL4177202
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Basic Information
| ChEMBL ID | CHEMBL4177202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBLNACULOGDXAT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
4.82
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 5.97 | 5.125 | 1080.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.81 | 4.93 | 1560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 35.0 | nM | 7.46 | Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues)... | 29939742 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escheri... | 33844533 |
| PBMC | IC50 | = | 1080.0 | nM | 5.97 | Immunosuppressive activity against human PBMC assessed as inhibition of PHA-stim... | 29939742 |
| Jurkat | IC50 | = | 1560.0 | nM | 5.81 | Antiproliferative activity against human Jurkat T cells assessed as DNA content ... | 29939742 |
| PBMC | IC50 | = | 52390.0 | nM | 4.28 | Immunosuppressive activity against human PBMC assessed as inhibition of PHA-stim... | 29939742 |
| Jurkat | IC50 | = | 88450.0 | nM | 4.05 | 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 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | No relevant target | 2 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | THP-1 | 2 |
| 29939742 | 10.1021/acs.jmedchem.8b00373 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine