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Compound Detail

CHEMBL3660311

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O=Cc1cc(-c2cncnc2)cc(F)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660311
Phase Preclinical
Structure Type MOL
InChI Key DQDRCSMEJUSNKC-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
1.80
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.78
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 C11H7FN2O2
MW 218.19
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.49

Activity Summary

IC50 7 meas. best 7.16
EC50 2 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.16 7.1343 70.0 7
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 EC50 4.1 4.1 80000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 70.0 nM 7.16 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 70.0 nM 7.16 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 70.0 nM 7.16 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 70.0 nM 7.16 In Vitro Assay: A fusion protein comprising glutathione S transferase (GST) and ... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 79.0 nM 7.1 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 79.0 nM 7.1 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 79.0 nM 7.1 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 80000.0 nM 4.1 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -
Serine/threonine-protein kinase/endoribonuclease IRE1 EC50 = 80000.0 nM 4.1 Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α... -

Data from ChEMBL 36 via Core Engine