Compound Detail
CHEMBL5432152
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OC[C@H](O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL5432152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQOKJLKOKGORT-OAHLLOKOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
4.16
ALogP
8
HBA
5
HBD
115.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.51 | 7.14 | 31.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 31.0 | nM | 7.51 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 97.0 | nM | 7.01 | Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells a... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 127.0 | nM | 6.9 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Isocitrate dehydrogenase [NADP], mitochondrial | 5 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine