Compound Detail
CHEMBL5403590
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COCC1CCCN1C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL5403590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXIZECCMXRKMFO-UEWDXFNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.9
MW (Da)
5.84
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.44
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity in human MOLM-13 AML cells assessed as reduction in c... | 38505861 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 48.0 | nM | 7.32 | Inhibition of human DHODH in MOLM-13 AML cells | 38505861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38505861 | 10.1021/acsmedchemlett.3c00543 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 38505861 | 10.1021/acsmedchemlett.3c00543 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine