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Compound Detail

CHEMBL224292

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

Basic Information

ChEMBL ID CHEMBL224292
Phase Preclinical
Structure Type MOL
InChI Key DIRCLGLKRZLKHG-UHFFFAOYSA-N
6
Targets
64
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
0.04
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.63
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 C6H7NO3S
MW 173.19
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.78

Activity Summary

Ki 63 meas. best 8.7
IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.7 7.6 2.0 16
Unchecked
CHEMBL612545
 Ki 8.38 6.0703 4.2 31
Carbonic anhydrase 1
CHEMBL261
 Ki 8.22 6.3985 6.0 13
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.75 6.75 176.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.63 6.63 235.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 5.36 5.36 4410.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for ... 26850377
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by... 26972117
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ... 28511911
Unchecked Ki = 4.2 nM 8.38 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 4.2 nM 8.38 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by... 26972117
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of human carbonic anhydrase-1 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO... 28025002
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for ... 26850377
Unchecked Ki = 68.0 nM 7.17 Inhibition of Vibrio cholerae beta carbonic anhydrase pre-incubated for 15 mins ... 33214843
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing ... 27423482
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
16279782 10.1021/jm050567w L1210 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
24792813 10.1016/j.bmc.2014.04.006 Carbonic anhydrase 1 1
24792813 10.1016/j.bmc.2014.04.006 Carbonic anhydrase 2 1
24314394 10.1016/j.bmcl.2013.11.021 Carbonic anhydrase 2 1
23977960 10.1021/jm400939k Unchecked 1
23391336 10.1021/jm4000616 Carbonic anhydrase 1 1
23391336 10.1021/jm4000616 Carbonic anhydrase 2 1
34530384 10.1016/j.ejmech.2021.113837 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine