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Compound Detail

CHEMBL3665022

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COc1cc(-c2cccc(C(=O)NC3CCCCC3)c2)cc(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665022
Phase Preclinical
Structure Type MOL
InChI Key GSQHHLXIQFAXPR-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.94
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO4
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.31

Activity Summary

IC50 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.72 7.72 19.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 19.0 nM 7.72 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -

Data from ChEMBL 36 via Core Engine