Compound Detail
CHEMBL4278845
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Basic Information
| ChEMBL ID | CHEMBL4278845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCZAWDGAVJMPTA-BQBZGAKWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.7
MW (Da)
4.31
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 0.25 | nM | 9.6 | Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... | 32071674 |
| Unchecked | IC50 | = | 0.6 | nM | 9.22 | Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... | 32071674 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 7.0 | nM | 8.15 | Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... | 32071674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Isocitrate dehydrogenase [NADP] cytoplasmic | 7 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | ADMET | 4 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Unchecked | 1 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Mus musculus | 1 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine