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Compound Detail

CHEMBL467285

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CCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467285
Phase Preclinical
Structure Type MOL
InChI Key WQNQAVOEQDNAKI-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.91
ALogP
8
HBA
0
HBD
99.4
PSA (Ų)
0.55
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 C17H15ClN2O5S2
MW 426.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.91

Activity Summary

Ki 2 meas. best 4.37
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 Ki 4.37 4.29 43000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Escherichia coli N5-CAIR synthetase by phosphate assay 19362848
Unchecked Ki = 43000.0 nM 4.37 Inhibition of Escherichia coli N5-CAIR synthetase using variable amount of ATP a... 19362848
Unchecked Ki = 62000.0 nM 4.21 Inhibition of Escherichia coli N5-CAIR synthetase using variable amount of amino... 19362848

Literature References

PubMed DOI Target Context # Activities
19362848 10.1016/j.bmc.2009.03.043 Unchecked 3
19362848 10.1016/j.bmc.2009.03.043 Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase 1

Data from ChEMBL 36 via Core Engine