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Compound Detail

CHEMBL106848

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NS(=O)(=O)c1ccc(SCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106848
Phase Preclinical
Structure Type MOL
InChI Key LTXDVFFEVZJDGT-UHFFFAOYSA-N
5
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
0.42
ALogP
4
HBA
2
HBD
80.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11NO3S2
MW 233.31
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.57

Activity Summary

Kd 10 meas. best 6.89
IC50 2 meas. best 7.43
Ki 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 7.43 7.325 37.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 6.89 6.685 130.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 6.77 6.53 170.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.7 6.4 200.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 6.0 5.925 1000.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 5.82 5.71 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydra... 23394791
Carbonic anhydrase 2 IC50 = 37.0 nM 7.43 Inhibitory activity against human carbonic anhydrase II using pH stat assay 1920359
Carbonic anhydrase 2 IC50 = 60.0 nM 7.22 Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydra... 23394791
Carbonic anhydrase 2 Kd = 130.0 nM 6.89 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 7 Kd = 170.0 nM 6.77 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 1 Kd = 200.0 nM 6.7 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift... 23394791
Carbonic anhydrase 2 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 7 Kd = 510.0 nM 6.29 Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 1 Kd = 790.0 nM 6.1 Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal ti... 23394791
Carbonic anhydrase 13 Kd = 1000.0 nM 6.0 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal t... 23394791
Carbonic anhydrase 13 Kd = 1400.0 nM 5.85 Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif... 23394791
Carbonic anhydrase 12 Kd = 1500.0 nM 5.82 Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal t... 23394791
Carbonic anhydrase 12 Kd = 2500.0 nM 5.6 Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shif... 23394791

Literature References

PubMed DOI Target Context # Activities
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 2 4
1920359 10.1021/jm00114a020 No relevant target 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 13 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 12 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 7 2
23394791 10.1016/j.bmc.2013.01.008 Carbonic anhydrase 1 2
1920359 10.1021/jm00114a020 Carbonic anhydrase 2 1
1920359 10.1021/jm00114a020 ADMET 1

Data from ChEMBL 36 via Core Engine