Compound Detail
CHEMBL4217745
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C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2C[C@H]1CN(C)C(=O)NC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4217745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJVXWJOQNAFSY-KHVXQDHOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.38
ALogP
4
HBA
2
HBD
90.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 50.0 | nM | 7.3 | Inhibition of IDH1 R132H mutant (unknown origin) | 29089260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29089260 | 10.1016/j.bmc.2017.10.009 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine