Compound Detail
CHEMBL3907232
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Cc1cc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3907232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRPUGQNJIJGTSU-ZJNRKIDTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
5.26
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.89 | 7.89 | 12.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 12.8 | nM | 7.89 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 12.8 | nM | 7.89 | Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... | - |
Data from ChEMBL 36 via Core Engine