Compound Detail
CHEMBL3660455
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Basic Information
| ChEMBL ID | CHEMBL3660455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMOIZZQJCDRDGD-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
301.2
MW (Da)
2.57
ALogP
6
HBA
1
HBD
106.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
EC50 2 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.68 | 7.68 | 21.0 | 3 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | EC50 | 4.22 | 4.22 | 60000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 21.0 | nM | 7.68 | In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... | - |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 21.0 | nM | 7.68 | In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... | - |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 21.0 | nM | 7.68 | In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... | - |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | EC50 | = | 60000.0 | nM | 4.22 | Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... | - |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | EC50 | = | 60000.0 | nM | 4.22 | Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... | - |
Data from ChEMBL 36 via Core Engine