Compound Detail
CHEMBL4756939
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CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
Basic Information
| ChEMBL ID | CHEMBL4756939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYQLXIVNWHIVQK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
5.70
ALogP
8
HBA
2
HBD
94.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.56 | 7.33 | 27.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 27.4 | nM | 7.56 | Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 79.3 | nM | 7.1 | Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679449 | 10.1016/j.ejmech.2020.112491 | Isocitrate dehydrogenase [NADP], mitochondrial | 3 |
Data from ChEMBL 36 via Core Engine