Compound Detail
CHEMBL4289800
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CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4289800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNPVZLAVEHNGOP-YUMQZZPRSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.3
MW (Da)
4.58
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.3 | 7.165 | 50.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 50.0 | nM | 7.3 | Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cell... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 50.0 | nM | 7.3 | Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells ... | - |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... | - |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... | - |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... | - |
Data from ChEMBL 36 via Core Engine