Compound Detail
CHEMBL2180398
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Basic Information
| ChEMBL ID | CHEMBL2180398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJXVCYWLJNDHOA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.72
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 140.0 | nM | 6.85 | Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 ... | 24900389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900389 | 10.1021/ml300225h | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine