Compound Detail
CHEMBL5590963
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CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL5590963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTVJNMGRFHZVRL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.8
MW (Da)
3.45
ALogP
8
HBA
2
HBD
111.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.16 | nM | 9.8 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 38889244 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.2 | nM | 9.7 | Inhibition of recombinant human DHODH followed by DHO substrate by DCIP dye abso... | 38889244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38889244 | 10.1021/acs.jmedchem.4c00809 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 38889244 | 10.1021/acs.jmedchem.4c00809 | MOLM-13 | 1 |
| 38889244 | 10.1021/acs.jmedchem.4c00809 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine