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Compound Detail

CHEMBL471245

SODIUM CARBONOTRITHIOATE
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S=C([S-])[S-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471245
Name SODIUM CARBONOTRITHIOATE
Phase Preclinical
Structure Type MOL
InChI Key USAIOOFEIMNEDN-UHFFFAOYSA-L
Parent Compound CHEMBL1207991
Active Moiety CHEMBL1207991
5
Targets
62
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

110.2
MW (Da)
1.13
ALogP
1
HBA
2
HBD
0.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula CNa2S3
MW 154.19
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness -1.06

Activity Summary

Ki 62 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 5.06 5.0028 8800.0 18
Carbonic anhydrase 1
CHEMBL261
 Ki 5.06 5.06 8700.0 7
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.0 5.0 9900.0 1
Unchecked
CHEMBL612545
 Ki 4.68 4.1811 21000.0 9
Trypanosoma cruzi
CHEMBL368
 Ki 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human recombinant carbonic anhydrase 2-catalyzed CO2 hydration by ... 19269822
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration assa... 28754318
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of C... 28238511
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition of C... 27914949
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase-2 by CO2 hydration reaction based colorim... 26068018
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human CA2 after 15 mins by stopped-flow/Co2 hydration assay 26145820
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 25168748
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 24461298
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 24210500
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human recombinant CA2 by CO2 hydration assay 23769640
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 23414807
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human cytosolic carbonic anhydrase-2 preincubated for 15 mins by s... 23414801
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by s... 23072866
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 23072866
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 22227210
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 22227210
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped fl... 21570835
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped fl... 21570835

Literature References

PubMed DOI Target Context # Activities
27914949 10.1016/j.bmc.2016.11.021 Unchecked 4
26145820 10.1016/j.bmc.2015.06.021 Unchecked 3
23414801 10.1016/j.bmcl.2013.01.087 Unchecked 2
23414807 10.1016/j.bmcl.2013.01.084 Unchecked 2
28238511 10.1016/j.bmc.2017.02.032 Unchecked 2
22835873 10.1016/j.bmcl.2012.06.106 Unchecked 2
28754318 10.1016/j.bmc.2017.07.033 Unchecked 2
23790722 10.1016/j.bmc.2013.05.058 Unchecked 2
24461298 10.1016/j.bmcl.2013.12.124 Unchecked 2
25168748 10.1016/j.bmcl.2014.08.014 Unchecked 2
21570835 10.1016/j.bmcl.2011.04.105 Unchecked 2
21163660 10.1016/j.bmc.2010.11.031 Carbonic anhydrase 1 1
22227210 10.1016/j.bmcl.2011.12.085 Carbonic anhydrase 2 1
21570835 10.1016/j.bmcl.2011.04.105 Carbonic anhydrase 1 1
21163660 10.1016/j.bmc.2010.11.031 Carbonic anhydrase 2 1
20137947 10.1016/j.bmcl.2010.01.081 Unchecked 1
20137947 10.1016/j.bmcl.2010.01.081 Carbonic anhydrase 14 1
20137947 10.1016/j.bmcl.2010.01.081 Carbonic anhydrase 12 1
19269822 10.1016/j.bmcl.2009.02.088 Carbonic anhydrase 13 1
19269822 10.1016/j.bmcl.2009.02.088 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine