Compound Detail
CHEMBL5633305
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COC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
Basic Information
| ChEMBL ID | CHEMBL5633305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEJDEYZFTDRNEU-BQYQJAHWSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.8
MW (Da)
6.92
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.22 | 7.66 | 6.0 | 4 |
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 human wild type IDH1 R132H mutant expressed in Escherichia coli BL... | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 7.0 | nM | 8.15 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 57.0 | nM | 7.24 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 94.0 | nM | 7.03 | Inhibition of human wild type IDH1 R132C mutant expressed in Escherichia coli BL... | 37235998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine