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Compound Detail

CHEMBL1330039

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Cn1nc([N+](=O)[O-])nc1S(C)(=O)=O

Basic Information

ChEMBL ID CHEMBL1330039
Phase Preclinical
Structure Type MOL
InChI Key QHLAYIJLTRDSOE-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
-0.87
ALogP
7
HBA
0
HBD
108.0
PSA (Ų)
0.46
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 C4H6N4O4S
MW 206.18
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.91

Activity Summary

IC50 8 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
IC50 5.38 5.0333 4140.0 3
Intestinal-type alkaline phosphatase
CHEMBL3151
IC50 5.25 5.25 5660.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
IC50 4.62 4.4567 24100.0 3
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
IC50 4.13 4.13 74100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine