Compound Detail
CHEMBL4439727
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C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4439727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXBUALZPMGDWCK-KRWDZBQOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.68
ALogP
7
HBA
1
HBD
96.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.11 | 6.5467 | 77.7 | 3 |
| U-87 MG CHEMBL614247 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.02 | 4.02 | 96300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 77.7 | nM | 7.11 | Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 92.4 | nM | 7.03 | Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... | 37235998 |
| U-87 MG | IC50 | = | 1280.0 | nM | 5.89 | Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21... | 37235998 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 4620.0 | nM | 5.33 | Inhibition of wild type IDH2 (unknown origin) expressed in Escherichia coli BL21... | 37235998 |
| Unchecked | IC50 | = | 96300.0 | nM | 4.02 | Inhibition of IDH2 R172Q mutant (unknown origin) | 37235998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | U-87 MG | 1 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP], mitochondrial | 1 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine