Compound Detail
CHEMBL5402222
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C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5402222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REIVOQREMFIWSD-PGRDOPGGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.66
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.43 | 7.075 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 37.0 | nM | 7.43 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells asse... | 37209613 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 192.0 | nM | 6.72 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli B... | 37209613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37209613 | 10.1016/j.ejmech.2023.115411 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine