Compound Detail
CHEMBL3950128
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
CC(O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)CC2)ncc1F
Basic Information
| ChEMBL ID | CHEMBL3950128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWJKLSDVLIZTFE-TWZXDDCKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
547.9
MW (Da)
4.59
ALogP
8
HBA
2
HBD
100.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5.0 | nM | 8.3 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5.0 | nM | 8.3 | Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... | - |
Data from ChEMBL 36 via Core Engine