Compound Detail
CHEMBL4758147
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Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3Cl)c2F)c2ncnc(N)c2c1
Basic Information
| ChEMBL ID | CHEMBL4758147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOXSRLFIMBYIRN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
5.42
ALogP
8
HBA
3
HBD
144.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.32 | 7.255 | 48.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Ki | = | 0.25 | nM | 9.6 | Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in b... | 33335661 |
| Unchecked | IC50 | = | 7.1 | nM | 8.15 | Inhibition of His-tagged IRE1alpha D688N mutant KR domain (G547 to L997 reidues)... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase ac... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 64.0 | nM | 7.19 | Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown ... | 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 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine