Compound Detail
CHEMBL5562014
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@]1(F)CNC[C@@H](Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5562014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMBRTFKFUROCJI-JMQGSBJISA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
5.19
ALogP
8
HBA
3
HBD
118.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 9.23 | 8.34 | 0.6 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 44.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 65.0 | mL.min-1.kg-1 | Mus musculus |
| F | 109.0 | % | Mus musculus |
| T1/2 | 1.56 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 0.59 | nM | 9.23 | Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expr... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) ... | 38748820 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 22.0 | nM | 7.66 | 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 | ADMET | 8 |
| 38748820 | 10.1021/acs.jmedchem.3c02425 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 3 |
| 38748820 | 10.1021/acs.jmedchem.3c02425 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine