Compound Detail
CHEMBL3939420
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
CO[C@H](C)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cc(F)c(-c3cnn(C)c3)cc2F)n1
Basic Information
| ChEMBL ID | CHEMBL3939420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNOZDTOTLCCUPT-VNBZBWLYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
4.34
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.68 | 7.572 | 21.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 21.0 | nM | 7.68 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 21.0 | nM | 7.68 | Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 32.0 | nM | 7.5 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 32.0 | nM | 7.5 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 32.0 | nM | 7.5 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Data from ChEMBL 36 via Core Engine