Compound Detail
CHEMBL5437900
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CN1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5437900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNAAWVBBZWQVDU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
5.90
ALogP
7
HBA
3
HBD
78.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 6.0 | 5.97 | 989.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 989.0 | nM | 6.0 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 1152.0 | nM | 5.94 | 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 | 3 |
Data from ChEMBL 36 via Core Engine