Compound Detail
CHEMBL4859161
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CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(N(C)C)c4Cl)nccc3c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4859161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUGCSYQFJCAFSO-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.9
MW (Da)
5.07
ALogP
9
HBA
1
HBD
94.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human MOLM-13 assessed as reduction in cell v... | 34795852 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-subst... | 34795852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795852 | 10.1021/acsmedchemlett.1c00532 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 34795852 | 10.1021/acsmedchemlett.1c00532 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine