Compound Detail
CHEMBL4107381
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Cc1nc(C(C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4107381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQINMWIGODPXCQ-LLQOJDTPSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
5.16
ALogP
9
HBA
2
HBD
113.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.7 | 6.632 | 20.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 20.0 | nM | 7.7 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 20.0 | nM | 7.7 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1200.0 | nM | 5.92 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1200.0 | nM | 5.92 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1200.0 | nM | 5.92 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine