Compound Detail
CHEMBL4456610
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Basic Information
| ChEMBL ID | CHEMBL4456610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWYSDNPPAIJPJV-LBPRGKRZSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
3.71
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.7 | 8.0475 | 2.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 17.0 | nM | 7.77 | Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ket... | 31971798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971798 | 10.1021/acs.jmedchem.9b01423 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | ADMET | 1 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine