Compound Detail
CHEMBL5419814
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Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)n3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL5419814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHGMLYGXHNZUJJ-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
5.02
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.1 | nM | 10.0 | Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability... | 37583831 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.51 | nM | 9.29 | Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye... | 37583831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37583831 | 10.1021/acsmedchemlett.3c00299 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 37583831 | 10.1021/acsmedchemlett.3c00299 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine