Compound Detail
CHEMBL4757194
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COCCN(C)[C@H]1CC[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccc(F)cc5)c(F)c4)c(=O)n(C(C)C)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4757194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBQNRMBKELRISE-MCZWQBSQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
5.56
ALogP
9
HBA
2
HBD
118.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 10.3 | 10.3 | 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 | = | 0.05 | nM | 10.3 | 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