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Compound Detail

CHEMBL3665063

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O=Cc1c(O)cnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665063
Phase Preclinical
Structure Type MOL
InChI Key ZKYMZNOYFMCXFO-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
1.75
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7NO2
MW 173.17
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness 0.15

Activity Summary

IC50 6 meas. best 7.35
EC50 4 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.35 7.35 45.0 6
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 EC50 4.22 4.22 60000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 45.0 nM 7.35 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... -
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