Compound Detail
CHEMBL4646777
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Basic Information
| ChEMBL ID | CHEMBL4646777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSIOFZXWEBFZJR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
4.61
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 6.14 | 5.12 | 730.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 730.0 | nM | 6.14 | Inhibition of IDH2 R140Q mutant (unknown origin) | 32143887 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 78800.0 | nM | 4.1 | Inhibition of IDH2 R172K mutant (unknown origin) | 32143887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32143887 | 10.1016/j.bmcl.2020.127070 | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
| 32143887 | 10.1016/j.bmcl.2020.127070 | Isocitrate dehydrogenase [NADP], mitochondrial | 3 |
Data from ChEMBL 36 via Core Engine