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Compound Detail

CHEMBL6784

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

Basic Information

ChEMBL ID CHEMBL6784
Phase Preclinical
Structure Type MOL
InChI Key RYKHXKKLCRPAJP-UHFFFAOYSA-N
26
Targets
175
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
-0.13
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11NO3S
MW 201.25
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.73

Activity Summary

Ki 171 meas. best 7.66
IC50 2 meas. best 5.52
Kd 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.66 7.66 22.0 6
Unchecked
CHEMBL612545
 Ki 7.52 6.0321 30.3 42
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.5 7.5 31.5 1
Carbonic anhydrase
CHEMBL6185
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.3 6.9356 50.0 45
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.26 7.26 55.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.18 7.18 66.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 6.79 6.79 162.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.73 4.9849 185.0 35
Carbonic anhydrase 4
CHEMBL281
 Ki 6.35 6.35 450.0 5
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.35 6.35 450.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.15 6.15 701.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.11 6.11 770.0 2
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.06 6.06 878.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 5.95 5.945 1134.0 2
Carbonic anhydrase
CHEMBL5337
 Ki 5.92 5.92 1209.0 2
Astrosclerin-3
CHEMBL1944499
 Ki 5.86 5.86 1380.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.52 5.52 3000.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.49 5.49 3255.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.38 5.38 4150.0 3
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.33 5.33 4660.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 5.33 5.33 4700.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.26 5.26 5510.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.16 5.16 7000.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 5.12 5.12 7540.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.06 5.06 8700.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 4.77 4.77 17000.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 9 Ki = 22.0 nM 7.66 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Unchecked Ki = 30.3 nM 7.52 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Unchecked Ki = 30.3 nM 7.52 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Carbonic anhydrase, alpha family Ki = 31.5 nM 7.5 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Carbonic anhydrase Ki = 48.0 nM 7.32 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by... 26972117
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for ... 26850377
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002
Carbonic anhydrase 12 Ki = 55.0 nM 7.26 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 12 Ki = 55.0 nM 7.26 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Unchecked Ki = 56.7 nM 7.25 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Carbonic anhydrase 7 Ki = 66.0 nM 7.18 Ki value against human carbonic anhydrase VII 15686895
Unchecked Ki = 68.0 nM 7.17 Inhibition of Vibrio cholerae beta carbonic anhydrase pre-incubated for 15 mins ... 33214843

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26700575 10.1021/acs.jmedchem.5b01643 Carbonic anhydrase 2 4
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
22386980 10.1016/j.bmc.2012.02.029 Carbonic anhydrase 2 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
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 1 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 2 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 4 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2

Data from ChEMBL 36 via Core Engine