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Compound Detail

CHEMBL3665057

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O=Cc1c(O)ccc2cc(-c3cccc(C(=O)NCCN4CCOCC4)n3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665057
Phase Preclinical
Structure Type MOL
InChI Key SFKMLARWZZEPAM-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.48
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 7.32
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 7.32 7.32 48.0 6
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 = 48.0 nM 7.32 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 48.0 nM 7.32 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 48.0 nM 7.32 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 48.0 nM 7.32 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 48.0 nM 7.32 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 48.0 nM 7.32 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