Compound Detail
CHEMBL4547257
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Basic Information
| ChEMBL ID | CHEMBL4547257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDMDNRKCRBOWOM-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
2.36
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.39 | 6.6217 | 40.3 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 40.3 | nM | 7.39 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 55.0 | nM | 7.26 | Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 55.0 | nM | 7.26 | In Vitro Biochemical Assay: Please see paper. | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 55.0 | nM | 7.26 | Biochemical Assay: Compound 1 was not initially reported as having the greatest ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5300.0 | nM | 5.28 | Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5300.0 | nM | 5.28 | In Vitro Biochemical Assay: Please see paper. | - |
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