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Compound Detail

CHEMBL189804

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O=S(=O)(c1ccccc1)c1c(OCCCc2ccc(O)cc2)no[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189804
Phase Preclinical
Structure Type MOL
InChI Key NQXQQMMFAWDSGU-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.86
ALogP
7
HBA
1
HBD
116.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O6S
MW 376.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

EC50 4 meas. best 8.0
IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 8.0 7.22 10.0 2
Alpha-1D adrenergic receptor
CHEMBL326
 EC50 7.92 7.18 12.0 2
Rattus norvegicus
CHEMBL376
 IC50 4.33 4.33 47000.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 10.0 nM 8.0 Vasodilating activity in rat aorta strip in absence of 1H-[1,2,4]oxadiazolo[4,3-... 15546710
Alpha-1D adrenergic receptor EC50 = 12.0 nM 7.92 Vasodilator activity assessed as ability to relax phenylephrine-induced contract... 16686532
Rattus norvegicus EC50 = 360.0 nM 6.44 Vasodilating activity in rat aorta strip in presence of 1H-[1,2,4]oxadiazolo[4,3... 15546710
Alpha-1D adrenergic receptor EC50 = 360.0 nM 6.44 Vasodilator activity assessed as ability to relax phenylephrine-induced contract... 16686532
Rattus norvegicus IC50 = 47000.0 nM 4.33 Tested for inhibition of ferrous salt/ascorbate induced lipidic peroxidation of ... 15546710
Radical scavenging activity IC50 = 47000.0 nM 4.33 Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/... 16686532

Literature References

PubMed DOI Target Context # Activities
15546710 10.1016/j.bmcl.2004.10.006 Rattus norvegicus 3
16686532 10.1021/jm0510530 Alpha-1D adrenergic receptor 2
16686532 10.1021/jm0510530 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine