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Compound Detail

CHEMBL4558002

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CCOC(=O)c1ccc(S(=O)(=O)NC2=NC(=O)CS2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558002
Phase Preclinical
Structure Type MOL
InChI Key MLRMHCGBANMODD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
0.77
ALogP
6
HBA
1
HBD
101.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O5S2
MW 328.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 3.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 3.92 3.92 120000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120000.0 nM 3.92 Inhibition of Thermotoga maritima membrane bound pyrophosphatase at 100 uM using... 32292570

Literature References

PubMed DOI Target Context # Activities
32292570 10.1021/acsmedchemlett.9b00537 Unchecked 2

Data from ChEMBL 36 via Core Engine