Compound Detail
CHEMBL3392845
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Basic Information
| ChEMBL ID | CHEMBL3392845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCAWRGNYALGPQH-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
5.52
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.64 | 6.564 | 23.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 23.0 | nM | 7.64 | Inhibition of IDH2 R140Q mutant (unknown origin) | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 60.0 | nM | 7.22 | Inhibition of IDH2 R140Q mutant (unknown origin) | 32143887 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of IDH2 R132Q mutant (unknown origin) expressed in human TF1 cells | 29847930 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 190.0 | nM | 6.72 | Inhibition of wildtype IDH2 (unknown origin) | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 550.0 | nM | 6.26 | IDH2 Enzymatic Assay: Compounds were assayed for IDH2 R140Q inhibitory activity ... | - |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 10390.0 | nM | 4.98 | Inhibition of IDH2 R172K mutant (unknown origin) | 32143887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36952395 | 10.1021/acs.jmedchem.3c00203 | Isocitrate dehydrogenase [NADP] cytoplasmic | 8 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 32143887 | 10.1016/j.bmcl.2020.127070 | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
| 32143887 | 10.1016/j.bmcl.2020.127070 | Isocitrate dehydrogenase [NADP], mitochondrial | 3 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 36760737 | 10.1039/d2md00212d | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Unchecked | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine