Compound Detail
CHEMBL5090281
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5090281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKJFAVPFVZTZGV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.4
MW (Da)
5.30
ALogP
5
HBA
2
HBD
75.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.34
IC50 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| U-937 CHEMBL612794 | EC50 | 8.34 | 8.06 | 4.6 | 2 |
| THP-1 CHEMBL614245 | EC50 | 7.76 | 7.73 | 17.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 4.09 | nM | 8.39 | Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escheri... | 33844533 |
| U-937 | EC50 | = | 4.6 | nM | 8.34 | Induction of cell differentiation in human U-937 cells assessed as CD11b express... | 33844533 |
| U-937 | EC50 | = | 16.7 | nM | 7.78 | Induction of apoptosis in human U-937 cells after 3 days by Annexin-V-FITC stain... | 33844533 |
| THP-1 | EC50 | = | 17.3 | nM | 7.76 | Induction of cell differentiation in human THP-1 cells assessed as CD14 expressi... | 33844533 |
| THP-1 | EC50 | = | 20.2 | nM | 7.7 | Induction of apoptosis in human THP-1 cells after 3 days by Annexin-V-FITC stain... | 33844533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33844533 | 10.1021/acs.jmedchem.0c01549 | THP-1 | 4 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | No relevant target | 2 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | ADMET | 2 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | U-937 | 2 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine