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Compound Detail

CHEMBL2324869

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NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324869
Phase Preclinical
Structure Type MOL
InChI Key ZJLNEJARVJZSHY-UHFFFAOYSA-N
5
Targets
55
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

242.1
MW (Da)
1.35
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.78
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 C6H5Cl2NO3S
MW 242.08
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.35

Activity Summary

Ki 55 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.27 7.2333 54.0 15
Unchecked
CHEMBL612545
 Ki 7.0 5.8481 99.1 26
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.12 6.12 762.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.22 5.1733 6000.0 12
AGAP002992-PA
CHEMBL3399914
 Ki 5.19 5.19 6480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1... 25129169
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati... 25533402
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by... 26972117
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for ... 26850377
Unchecked Ki = 99.1 nM 7.0 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 99.1 nM 7.0 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Unchecked Ki = 218.0 nM 6.66 Inhibition of recombinant Porphyromonas gingivalis gamma-carbonic anhydrase by s... 25773015
Unchecked Ki = 218.0 nM 6.66 Inhibition of Porphyromonas gingivalis gamma carbonic anhydrase preincubated for... 26832216
Unchecked Ki = 218.0 nM 6.66 Inhibition of Porphyromonas gingivalis recombinant gamma-carbonic anhydrase prei... 24314394

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Delta carbonic anhydrase 1
24314394 10.1016/j.bmcl.2013.11.021 Carbonic anhydrase 2 1
24792813 10.1016/j.bmc.2014.04.006 Carbonic anhydrase 2 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 1 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 2 1
27485387 10.1016/j.bmcl.2016.07.060 Unchecked 1
23977960 10.1021/jm400939k Unchecked 1
25773015 10.1016/j.bmc.2015.02.045 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine