Compound Detail
CHEMBL4567884
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C[C@H](Nc1nccc(N2C(=O)OC3(COC3)[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
Basic Information
| ChEMBL ID | CHEMBL4567884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNCXOZJAOKTBHL-GKVSMKOHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
5.42
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.01 | 7.74 | 9.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 9.7 | nM | 8.01 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant express... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 33.8 | nM | 7.47 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant express... | 31561044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31561044 | 10.1016/j.ejmech.2019.111694 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine