Compound Detail
CHEMBL4108741
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CC(Nc1ncc(F)c(N2C(=O)OCC2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL4108741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DELZMXCYLPWIQP-NOEPWBJOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
4.38
ALogP
8
HBA
2
HBD
100.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.85 | 7.64 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 14.0 | nM | 7.85 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 37.0 | nM | 7.43 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine