Compound Detail
CHEMBL3672163
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Basic Information
| ChEMBL ID | CHEMBL3672163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIPCTIIDGGNNMV-XJKSGUPXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.64
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.89 | 6.545 | 130.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... | 28197303 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 258.5 | nM | 6.59 | LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored usin... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 430.0 | nM | 6.37 | Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... | 28197303 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 467.0 | nM | 6.33 | LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored usin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28197303 | 10.1021/acsmedchemlett.6b00334 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine