Compound Detail
CHEMBL5532412
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O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F
Basic Information
| ChEMBL ID | CHEMBL5532412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLYAIHDUTSGWSP-MOPGFXCFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
5.05
ALogP
8
HBA
3
HBD
118.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 9.11 | 7.7333 | 0.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 0.78 | nM | 9.11 | Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expr... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) ... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate ... | 38748820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38748820 | 10.1021/acs.jmedchem.3c02425 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 3 |
| 38748820 | 10.1021/acs.jmedchem.3c02425 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine