Compound Detail
CHEMBL4759055
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Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@H]3CCCNC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4759055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODJSROVAWUHOPQ-INIZCTEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.0
MW (Da)
5.23
ALogP
7
HBA
4
HBD
125.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 6.17 | 5.585 | 670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of His-tagged IRE1alpha D688N mutant KR domain (G547 to L997 reidues)... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 670.0 | nM | 6.17 | Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown ... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase ac... | 33335661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 2 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine