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Compound Detail

CHEMBL93215

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COc1ccc(Br)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93215
Phase Preclinical
Structure Type MOL
InChI Key JUPJZUTYDWXZAQ-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

231.0
MW (Da)
1.98
ALogP
3
HBA
1
HBD
46.5
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 C8H7BrO3
MW 231.04
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.51

Activity Summary

IC50 5 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 7.1 7.1 80.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 80.0 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 = 80.0 nM 7.1 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 80.0 nM 7.1 Inhibition of IRE1 (unknown origin) assessed as reduction in XBP1 splicing 32916044
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 80.0 nM 7.1 In Vitro Enzyme Assay: A fusion protein comprising glutathione S transferase (GS... -
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 80.0 nM 7.1 In Vitro Assay: A fusion protein comprising glutathione S transferase (GST) and ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
10893310 10.1021/jm000045a Cryptococcus neoformans 1
10893310 10.1021/jm000045a Candida albicans 1
10893310 10.1021/jm000045a Neisseria gonorrhoeae 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32916044 10.1021/acs.jmedchem.0c01177 Serine/threonine-protein kinase/endoribonuclease IRE1 1

Data from ChEMBL 36 via Core Engine