Compound Detail
CHEMBL4568616
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)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
Basic Information
| ChEMBL ID | CHEMBL4568616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMXVCJZOSNTZOU-ZJNRKIDTSA-N |
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
4.64
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.4 | 7.365 | 4.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5414.68 | ng.hr.mL-1 | Mus musculus |
| AUC | 705.77 | ng.hr.mL-1 | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1690.0 | nM | Mus musculus |
| F | 150.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant express... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 8.2 | nM | 8.09 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant express... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 15.9 | nM | 7.8 | Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6679.0 | nM | 5.17 | Inhibition of wild type recombinant human C-terminal His8-tagged IDH1 expressed ... | 31561044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31561044 | 10.1016/j.ejmech.2019.111694 | ADMET | 11 |
| 31561044 | 10.1016/j.ejmech.2019.111694 | Isocitrate dehydrogenase [NADP] cytoplasmic | 5 |
| 31561044 | 10.1016/j.ejmech.2019.111694 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine