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Compound Detail

CHEMBL143301

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CN(C)CCS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143301
Phase Preclinical
Structure Type MOL
InChI Key MFJUOZPQJJAOIW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
0.31
ALogP
6
HBA
0
HBD
90.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O4S
MW 297.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.05

Activity Summary

EC50 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 7.08 6.54 82.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 82.6 nM 7.08 Relaxation of endothelium denucleated strips of rat aorta precontracted with nor... 9046336
Rattus norvegicus EC50 = 1010.0 nM 6.0 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