Compound Detail
CHEMBL5431927
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Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL5431927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAEUBOSKPQOSHM-NSHDSACASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.9
MW (Da)
4.81
ALogP
6
HBA
3
HBD
105.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.09 | nM | 10.05 | Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... | 37465297 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.38 | nM | 9.42 | Inhibition of human DHODH using DHO and CoQ6 as substrate by DCIP dye based spec... | 37465297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37465297 | 10.1021/acsmedchemlett.3c00234 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 37465297 | 10.1021/acsmedchemlett.3c00234 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine