Compound Detail
CHEMBL4794091
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
CS(=O)(=O)O.FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2
Basic Information
| ChEMBL ID | CHEMBL4794091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARMPWPKEINLBGY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4753099 |
| Active Moiety | CHEMBL4753099 |
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
6.24
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 7.21 | 7.16 | 60.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2696.57 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1367.23 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2746.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1372.5 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 491.88 | nM | Rattus norvegicus |
| Cmax | 2601.41 | nM | Rattus norvegicus |
| F | 19.8 | % | Rattus norvegicus |
| T1/2 | 6.63 | hr | Rattus norvegicus |
| T1/2 | 0.22 | hr | Rattus norvegicus |
| Tmax | 1.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 60.9 | nM | 7.21 | Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 78.5 | nM | 7.11 | Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679449 | 10.1016/j.ejmech.2020.112491 | ADMET | 12 |
| 32679449 | 10.1016/j.ejmech.2020.112491 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine