Compound Detail
CHEMBL5532629
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CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
Basic Information
| ChEMBL ID | CHEMBL5532629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOHQEAFAESMMDX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
7.09
ALogP
5
HBA
3
HBD
97.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.44 | 6.9633 | 36.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expr... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate ... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) ... | 38748820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38748820 | 10.1021/acs.jmedchem.3c02425 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 3 |
Data from ChEMBL 36 via Core Engine