Compound Detail
CHEMBL3969682
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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL3969682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPJBWMOBPCRKLJ-GDZNZVCISA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
3.66
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.75 | 7.694 | 18.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 18.0 | nM | 7.75 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 18.0 | nM | 7.75 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 18.0 | nM | 7.75 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 23.0 | nM | 7.64 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 26.0 | nM | 7.58 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine