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Compound Detail

CHEMBL1200739

HYDROGEN SULFIDE
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Basic Information

ChEMBL ID CHEMBL1200739
Name HYDROGEN SULFIDE
Phase Preclinical
Structure Type MOL
InChI Key RWSOTUBLDIXVET-UHFFFAOYSA-N
7
Targets
37
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

34.1
MW (Da)
0.11
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.36
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 H2S
MW 34.08
Aromatic Rings 0
Heavy Atoms 1

Activity Summary

Ki 37 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase V
CHEMBL2111457
 Ki 10.7 10.7 0.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.22 6.22 600.0 7
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 5.96 5.96 1100.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.55 4.5438 2800.0 8
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.16 5.16 7000.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 4.3 4.3 50000.0 1
Unchecked
CHEMBL612545
 Ki 4.13 4.13 74000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase V Ki = 0.02 nM 10.7 Inhibitory activity against human carbonic anhydrase V expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibitory constant against carbonic anhydrase I 15357993
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibition constant of anion against human carbonic anhydrase isozyme hCA I 15501038
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibition of human carbonic anhydrase-1 by [18O]-exchange mass spectroscopy 25998503
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibition of human CA1 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 1 Ki = 600.0 nM 6.22 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase, alpha family Ki = 1100.0 nM 5.96 Inhibition of Thiomicrospira crunogena XCL-2 alpha-carbonic anhydrase expressed ... 25998503
Carbonic anhydrase 2 Ki = 2800.0 nM 5.55 Inhibition of human carbonic anhydrase-2 by [18O]-exchange mass spectroscopy 25998503
Carbonic anhydrase 9 Ki = 7000.0 nM 5.16 Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX 15501038
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibitory constant against carbonic anhydrase II 15357993
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibition of human CA2 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 23078755
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibition constant of anion against human carbonic anhydrase isozyme hCA II 15501038
Carbonic anhydrase 2 Ki = 40000.0 nM 4.4 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240
Carbonic anhydrase Ki = 50000.0 nM 4.3 Inhibitory constant against Zn-Cam (Methanosarcina thermophila) 15357993
Unchecked Ki = 74000.0 nM 4.13 Inhibition of Vibrio cholerae alpha-carbonic anhydrase by [18O]-exchange mass sp... 25998503

Literature References

PubMed DOI Target Context # Activities
25998503 10.1016/j.bmcl.2015.05.001 Unchecked 5
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
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
25998503 10.1016/j.bmcl.2015.05.001 Carbonic anhydrase 1 1
25998503 10.1016/j.bmcl.2015.05.001 Carbonic anhydrase, alpha family 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 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
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 1 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 13 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine