Compound Detail
CHEMBL4464313
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C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4464313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJBUFTGEHWYEER-AWEZNQCLSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
3.90
ALogP
7
HBA
2
HBD
112.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.22 | 7.6533 | 6.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6.0 | nM | 8.22 | Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... | 31971798 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C 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 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971798 | 10.1021/acs.jmedchem.9b01423 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | ADMET | 1 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine