Compound Detail
CHEMBL4547484
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Basic Information
| ChEMBL ID | CHEMBL4547484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWBZTYSDSZBEJE-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.8
MW (Da)
2.98
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.65 | 6.3575 | 223.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 223.0 | nM | 6.65 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 550.0 | nM | 6.26 | Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 550.0 | nM | 6.26 | In Vitro Biochemical Assay: Please see paper. | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 550.0 | nM | 6.26 | Biochemical Assay: Compound 1 was not initially reported as having the greatest ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971798 | 10.1021/acs.jmedchem.9b01423 | ADMET | 2 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine