Compound Detail
CHEMBL4292293
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Basic Information
| ChEMBL ID | CHEMBL4292293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNDBYTOOVAJFRN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.60
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.89 | 7.8133 | 13.0 | 3 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 13.0 | nM | 7.89 | Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res... | 32071674 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 13.0 | nM | 7.89 | Inhibition of N-terminal His-tagged human recombinant IDH2 R140Q mutant (41 to 4... | 37235998 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 22.0 | nM | 7.66 | Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... | 32071674 |
| Unchecked | IC50 | = | 83.0 | nM | 7.08 | Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... | 32071674 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 83.0 | nM | 7.08 | Inhibition of N-terminal His-tagged human recombinant IDH1 R132H mutant (1 to 41... | 37235998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Unchecked | 1 |
| 32071674 | 10.1021/acsmedchemlett.9b00509 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP], mitochondrial | 1 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine