Compound Detail
CHEMBL5078949
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O=C(Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)c1c(O)nn2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5078949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVSXCZYHJCLULO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.3
MW (Da)
5.53
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.47
IC50 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| U-937 CHEMBL612794 | EC50 | 7.47 | 7.345 | 34.2 | 2 |
| THP-1 CHEMBL614245 | EC50 | 7.42 | 7.355 | 38.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 6.34 | nM | 8.2 | Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escheri... | 33844533 |
| U-937 | EC50 | = | 34.2 | nM | 7.47 | Induction of cell differentiation in human U-937 cells assessed as CD11b express... | 33844533 |
| THP-1 | EC50 | = | 38.3 | nM | 7.42 | Induction of cell differentiation in human THP-1 cells assessed as CD14 expressi... | 33844533 |
| THP-1 | EC50 | = | 51.1 | nM | 7.29 | Induction of apoptosis in human THP-1 cells after 3 days by Annexin-V-FITC stain... | 33844533 |
| U-937 | EC50 | = | 60.0 | nM | 7.22 | Induction of apoptosis in human U-937 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 | U-937 | 2 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | ADMET | 1 |
| 33844533 | 10.1021/acs.jmedchem.0c01549 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine