Compound Detail
CHEMBL4550083
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C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4550083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQORLBOQQSPJOA-SFHVURJKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.22
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.01 | 6.3433 | 96.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 96.8 | nM | 7.01 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 141.0 | nM | 6.85 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6760.0 | nM | 5.17 | Biochemical Assay: Wild-Type IDH1: Enzymes catalyze the conversion of isocitrate... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine