Compound Detail
CHEMBL4115160
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CCc1ccc(-c2noc(C(C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4115160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWLOHBWGGKYBOB-ZLXOECBPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
3.11
ALogP
9
HBA
2
HBD
126.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.92 | 7.6425 | 12.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 12.0 | nM | 7.92 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 12.0 | nM | 7.92 | Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 43.0 | nM | 7.37 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 43.5 | nM | 7.36 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine