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Compound Detail

CHEMBL3660310

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O=Cc1cc(-c2cccs2)cc(F)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660310
Phase Preclinical
Structure Type MOL
InChI Key ZODKJLYQIFWFAO-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
3.07
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H7FO2S
MW 222.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 7.47
EC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.47 7.43 34.0 7
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 EC50 4.16 4.16 70000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 34.0 nM 7.47 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 34.0 nM 7.47 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 34.0 nM 7.47 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 40.0 nM 7.4 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 40.0 nM 7.4 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 40.0 nM 7.4 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 40.0 nM 7.4 In Vitro Assay: A fusion protein comprising glutathione S transferase (GST) and ... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 70000.0 nM 4.16 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 70000.0 nM 4.16 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -

Data from ChEMBL 36 via Core Engine