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Compound Detail

CHEMBL13859

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COc1cccc(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13859
Phase Preclinical
Structure Type MOL
InChI Key JJVNINGBHGBWJH-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

152.2
MW (Da)
1.21
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H8O3
MW 152.15
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.31

Activity Summary

IC50 13 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 5.62 5.43 2370.0 8
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6150.0 1
Toll-like receptor 1/2
CHEMBL3885643
 IC50 4.62 4.62 24200.0 1
TLR2/TLR6
CHEMBL3301399
 IC50 4.43 4.43 37200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 2370.0 nM 5.62 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 2370.0 nM 5.62 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 2370.0 nM 5.62 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 2370.0 nM 5.62 In Vitro Assay: A fusion protein comprising glutathione S transferase (GST) and ... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 5750.0 nM 5.24 In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 5750.0 nM 5.24 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 5750.0 nM 5.24 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 5750.0 nM 5.24 In Vitro Assay: A fusion protein comprising glutathione S transferase (GST) and ... -
Unchecked IC50 = 6150.0 nM 5.21 Inhibition of synthetic amyloid beta-42 oligomerization by ELISA 17284452
Toll-like receptor 1/2 IC50 = 24200.0 nM 4.62 Antagonist activity at TLR1/TLR2 in HEK-Blue hTLR2 cells 37163340
TLR2/TLR6 IC50 = 37200.0 nM 4.43 Antagonist activity at TLR2/TLR6 in human THP-1 cells 37163340

Literature References

PubMed DOI Target Context # Activities
26986086 10.1016/j.ejmech.2016.03.008 Unchecked 21
3599019 10.1021/jm00390a002 No relevant target 6
17284452 10.1074/jbc.m608207200 Unchecked 4
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
26986086 10.1016/j.ejmech.2016.03.008 No relevant target 1
28128562 10.1021/acs.jnatprod.6b00643 Unchecked 1
37163340 10.1021/acs.jmedchem.2c01655 Toll-like receptor 1/2 1
37163340 10.1021/acs.jmedchem.2c01655 TLR2/TLR6 1

Data from ChEMBL 36 via Core Engine