Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3665031

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
CN(C)C(=O)c1ccc(-c2ccc3c(C=O)c(O)ccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665031
Phase Preclinical
Structure Type MOL
InChI Key SXLLZNJNUOZIPJ-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.73
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO3
MW 319.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.27

Activity Summary

IC50 6 meas. best 7.44
EC50 4 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.44 7.44 36.0 6
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 EC50 5.52 5.52 3000.0 4

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 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 36.0 nM 7.44 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 36.0 nM 7.44 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 36.0 nM 7.44 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 36.0 nM 7.44 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 36.0 nM 7.44 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 3000.0 nM 5.52 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 3000.0 nM 5.52 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 3000.0 nM 5.52 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 3000.0 nM 5.52 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -

Data from ChEMBL 36 via Core Engine