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Compound Detail

CHEMBL1161699

SULFUROUS ACID
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Basic Information

ChEMBL ID CHEMBL1161699
Name SULFUROUS ACID
Phase Preclinical
Structure Type MOL
InChI Key LSNNMFCWUKXFEE-UHFFFAOYSA-N
4
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

82.1
MW (Da)
-0.32
ALogP
1
HBA
2
HBD
57.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula H2O3S
MW 82.08
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness -0.03

Activity Summary

Ki 28 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.17 4.17 68000.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 1.75 1.75 18000000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 1.12 1.12 75500000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 1.05 1.05 89000000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 68000.0 nM 4.17 Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins ... 26853167
Unchecked Ki = 68000.0 nM 4.17 Inhibition of Vibrio cholerae alpha carbonic anhydrase preincubated for 15 mins ... 27283786
Carbonic anhydrase 1 Ki = 18000000.0 nM 1.75 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 13 Ki = 75500000.0 nM 1.12 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240
Carbonic anhydrase 2 Ki = 89000000.0 nM 1.05 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
26525863 10.1016/j.bmcl.2015.10.074 Carbonic anhydrase 1 1
23078755 10.1016/j.bmc.2012.09.047 Carbonic anhydrase 2 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 6 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 1
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase V 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine