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Compound Detail

CHEMBL358626

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CN(C)CCSc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358626
Phase Preclinical
Structure Type MOL
InChI Key OZIRAYHVJQAMQX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
0.79
ALogP
7
HBA
0
HBD
90.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O4S2
MW 329.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.51

Activity Summary

EC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 7.25 6.865 55.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 55.7 nM 7.25 Relaxation of endothelium denucleated strips of rat aorta precontracted with nor... 9046336
Rattus norvegicus EC50 = 330.0 nM 6.48 Relaxation of endothelium denucleated strips of rat aorta precontracted with nor... 9046336

Literature References

PubMed DOI Target Context # Activities
9046336 10.1021/jm960379t Rattus norvegicus 2
9046336 10.1021/jm960379t Molecular identity unknown 2
9046336 10.1021/jm960379t Unchecked 1

Data from ChEMBL 36 via Core Engine