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Compound Detail

CHEMBL19773

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CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19773
Phase Preclinical
Structure Type MOL
InChI Key MKJJKDLLIIYLNV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
0.35
ALogP
9
HBA
0
HBD
133.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2O8S2
MW 382.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.86 5.86 1390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1390.0 nM 5.86 Evaluated for cytotoxicity under aerobic conditions against UV4 cells using micr... 2296009

Literature References

PubMed DOI Target Context # Activities
2296009 10.1021/jm00163a019 ADMET 2
619146 10.1021/jm00199a004 L1210 1

Data from ChEMBL 36 via Core Engine