Compound Detail
CHEMBL5415614
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O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5415614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYMLITLYJAHKBS-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
4.61
ALogP
8
HBA
2
HBD
100.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 8.32 | 7.515 | 4.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 4.78 | nM | 8.32 | Inhibition of IDH2 R140Q mutant (unknown origin) | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 196.2 | nM | 6.71 | Inhibition of wildtype IDH2 (unknown origin) | 37706660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine