Compound Detail
CHEMBL3953091
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3953091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOIQVLOYWKIJAZ-YSWZKLOHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
4.95
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.0 | 7.71 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 10.0 | nM | 8.0 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 38.0 | nM | 7.42 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine