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Compound Detail

CHEMBL1644701

SODIUM IMINODISULFATE
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O=S(=O)([O-])ONOS(=O)(=O)[O-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644701
Name SODIUM IMINODISULFATE
Phase Preclinical
Structure Type MOL
InChI Key BOPVDICBCJWYHX-UHFFFAOYSA-L
Parent Compound CHEMBL1741053
Active Moiety CHEMBL1741053
3
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
-1.96
ALogP
7
HBA
3
HBD
139.2
PSA (Ų)
0.36
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 HNNa2O8S2
MW 253.12
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.22

Activity Summary

Ki 23 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 6.51 6.51 310.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.12 6.12 760.0 1
Unchecked
CHEMBL612545
 Ki 4.55 4.55 28100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 310.0 nM 6.51 Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydra... 21163660
Carbonic anhydrase 2 Ki = 760.0 nM 6.12 Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydra... 21163660
Unchecked Ki = 28100.0 nM 4.55 Inhibition of Streptococcus pneumoniae beta-carbonic anhydrase after 15 mins by ... 21163660

Literature References

PubMed DOI Target Context # Activities
26145820 10.1016/j.bmc.2015.06.021 Unchecked 3
23414801 10.1016/j.bmcl.2013.01.087 Unchecked 2
23790722 10.1016/j.bmc.2013.05.058 Unchecked 2
23769640 10.1016/j.bmcl.2013.05.063 Carbonic anhydrase 2 1
26068018 10.1016/j.bmc.2015.05.029 Carbonic anhydrase 1
26068018 10.1016/j.bmc.2015.05.029 Carbonic anhydrase 2 1
26145820 10.1016/j.bmc.2015.06.021 Carbonic anhydrase 1
26145820 10.1016/j.bmc.2015.06.021 Carbonic anhydrase 2 1
24210500 10.1016/j.bmcl.2013.10.037 Carbonic anhydrase 2 1
24210500 10.1016/j.bmcl.2013.10.037 Unchecked 1
23790722 10.1016/j.bmc.2013.05.058 Carbonic anhydrase 1 1
23790722 10.1016/j.bmc.2013.05.058 Trypanosoma cruzi 1
21163660 10.1016/j.bmc.2010.11.031 Unchecked 1
23769640 10.1016/j.bmcl.2013.05.063 Carbonic anhydrase 1
23769640 10.1016/j.bmcl.2013.05.063 Unchecked 1
23414801 10.1016/j.bmcl.2013.01.087 Carbonic anhydrase 2 1
23072866 10.1016/j.bmcl.2012.09.065 Carbonic anhydrase 1 1
23072866 10.1016/j.bmcl.2012.09.065 Unchecked 1
23072866 10.1016/j.bmcl.2012.09.065 Carbonic anhydrase 2 1
21163660 10.1016/j.bmc.2010.11.031 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine