Compound Detail
CHEMBL5075013
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Cc1n[nH]c(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2ccc(Cl)c(N)n2)cc1O[C@@H](C)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5075013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCTUBTRXTQWMDN-QMMMGPOBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.8
MW (Da)
5.76
ALogP
5
HBA
3
HBD
105.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.03 | nM | 10.52 | Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... | 35178168 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.192 | nM | 9.72 | Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-subst... | 35178168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35178168 | 10.1021/acsmedchemlett.2c00017 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 35178168 | 10.1021/acsmedchemlett.2c00017 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine