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Compound Detail

CHEMBL475078

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Cc1ccsc1-c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475078
Phase Preclinical
Structure Type MOL
InChI Key XLYSYFMIOUKYMM-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
3.13
ALogP
3
HBA
2
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10O2S
MW 206.27
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.43

Activity Summary

IC50 15 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 4.613 1400.0 10
Escherichia coli
CHEMBL354
 IC50 5.05 4.935 9000.0 2
Priestia megaterium
CHEMBL613071
 IC50 4.82 4.82 15300.0 1
Bacillus subtilis
CHEMBL359
 IC50 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Fe(2... 20038112
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Escherichia coli BL21(DE3) methionine aminopeptidase in presence o... 18785729
Escherichia coli IC50 = 9000.0 nM 5.05 Antibacterial activity against Escherichia coli D22 18785729
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Mn(2... 20038112
Escherichia coli IC50 = 15200.0 nM 4.82 Antibacterial activity against Escherichia coli AS19 18785729
Priestia megaterium IC50 = 15300.0 nM 4.82 Antibacterial activity against Bacillus megaterium 18785729
Bacillus subtilis IC50 = 22100.0 nM 4.66 Antibacterial activity against Bacillus subtilis 18785729
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli BL21(DE3) methionine aminopeptidase in presence o... 18785729
Unchecked IC50 = 35000.0 nM 4.46 Inhibition of Mycobacterium tuberculosis MetAP1c expressed in Escherichia coli l... 20038112
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Co(2... 20038112
Unchecked IC50 = 42700.0 nM 4.37 Inhibition of Escherichia coli BL21(DE3) methionine aminopeptidase in presence o... 18785729
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Ni(2... 20038112
Unchecked IC50 = 67000.0 nM 4.17 Inhibition of Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) aft... 20207144
Unchecked IC50 = 89500.0 nM 4.05 Inhibition of Mycobacterium tuberculosis MetAP1c mediated cell growth of Escheri... 20038112

Literature References

PubMed DOI Target Context # Activities
20038112 10.1021/jm901624n Unchecked 6
18785729 10.1021/jm8005788 Escherichia coli 5
18785729 10.1021/jm8005788 Unchecked 3
18785729 10.1021/jm8005788 Bacillus subtilis 2
18785729 10.1021/jm8005788 Priestia megaterium 2
20207144 10.1016/j.bmcl.2010.02.052 Unchecked 1

Data from ChEMBL 36 via Core Engine