Compound Detail
CHEMBL4798215
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CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
Basic Information
| ChEMBL ID | CHEMBL4798215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDSOQZGJTZIQCG-SFTDATJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
3.50
ALogP
10
HBA
3
HBD
154.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincuba... | 33335645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335645 | 10.1021/acsmedchemlett.0c00499 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 1 |
Data from ChEMBL 36 via Core Engine