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Compound Detail

CHEMBL68253

SULFAMATE
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Basic Information

ChEMBL ID CHEMBL68253
Name SULFAMATE
Phase Preclinical
Structure Type MOL
InChI Key IIACRCGMVDHOTQ-UHFFFAOYSA-N
13
Targets
124
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

97.1
MW (Da)
-1.25
ALogP
2
HBA
2
HBD
80.4
PSA (Ų)
0.37
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 H3NO3S
MW 97.09
Aromatic Rings 0
Heavy Atoms 5
NP-Likeness -0.40

Activity Summary

Ki 122 meas. best 10.05
IC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 6
CHEMBL3025
 Ki 10.05 10.05 0.1 1
Carbonic anhydrase V
CHEMBL2111457
 Ki 9.92 9.92 0.1 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 9.09 9.09 0.8 1
Carbonic anhydrase
CHEMBL3932
 Ki 7.05 6.26 90.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.03 5.535 930.0 4
Unchecked
CHEMBL612545
 Ki 5.32 4.3982 4800.0 44
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.04 4.54 9200.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.02 5.02 9500.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.7 4.6822 20000.0 18
Carbonic anhydrase
CHEMBL3596083
 Ki 4.42 4.42 38000.0 1
5'-nucleotidase
CHEMBL5957
 IC50 4.38 4.38 42100.0 1
5'-nucleotidase
CHEMBL1075214
 IC50 4.11 4.11 77300.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.01 4.01 97000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 6 Ki = 0.09 nM 10.05 Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase V Ki = 0.12 nM 9.92 Inhibitory activity against human carbonic anhydrase V expressed in Escherichia ... 15454240
Alpha carbonic anhydrase Ki = 0.81 nM 9.09 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase Ki = 90.0 nM 7.05 Inhibitory activity against alpha carbonic anhydrase (Zn-Cam) from Methanosarcin... 15546717
Carbonic anhydrase 4 Ki = 930.0 nM 6.03 Inhibitory activity against human Carbonic anhydrase IV 15664814
Carbonic anhydrase 4 Ki = 930.0 nM 6.03 Inhibition constant against human carbonic anhydrase isozyme hCA IV 15501038
Carbonic anhydrase 4 Ki = 930.0 nM 6.03 Inhibition of human carbonic anhydrase 4 by Lineweaver-Burk curves 21211980
Carbonic anhydrase Ki = 3360.0 nM 5.47 Inhibitory activity against alpha carbonic anhydrase (Co-Cam) from Methanosarcin... 15546717
Unchecked Ki = 4800.0 nM 5.32 Inhibition of Sulfurihydrogenibium azorense carbonic anhydrase preincubated for ... 23078755
Unchecked Ki = 5000.0 nM 5.3 Inhibition of Flaveria bidentis beta-carbonic anhydrase-1 preincubated for 15 mi... 23414801
Unchecked Ki = 5700.0 nM 5.24 Inhibition of human recombinant CA10 mutant after 15 mins by stopped-flow CO2 hy... 23200251
Unchecked Ki = 6680.0 nM 5.17 Inhibition of Streptococcus pneumoniae beta-carbonic anhydrase after 15 mins by ... 21163660
Unchecked Ki = 7100.0 nM 5.15 Inhibition of Salmonella Typhimurium carbonic anhydrase 2 after 15 mins by stopp... 21570835
Unchecked Ki = 8300.0 nM 5.08 Inhibition of Salmonella Typhimurium carbonic anhydrase 1 after 15 mins by stopp... 21570835
Unchecked Ki = 9000.0 nM 5.05 Inhibition of recombinant Plasmodium falciparum eta-carbonic anhydrase preincuba... 25168745
Unchecked Ki = 9000.0 nM 5.05 Inhibition of Clostridium perfringens carbonic anhydrase preincubated for 15 min... 24210500
Unchecked Ki = 9000.0 nM 5.05 Inhibition of Plasmodium falciparum full length recombinant His-fused Eta-carbon... 27480028
Carbonic anhydrase 9 Ki = 9200.0 nM 5.04 Inhibitory activity against human Carbonic anhydrase IX 15664814
Carbonic anhydrase 7 Ki = 9500.0 nM 5.02 Inhibition of human recombinant CA7 16621537
Unchecked Ki = 9600.0 nM 5.02 Inhibition of human recombinant CA11 mutant after 15 mins by stopped-flow CO2 hy... 23200251

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
27914949 10.1016/j.bmc.2016.11.021 Unchecked 4
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
23200251 10.1016/j.bmcl.2012.10.103 Unchecked 3
26145820 10.1016/j.bmc.2015.06.021 Unchecked 3
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
28754318 10.1016/j.bmc.2017.07.033 Unchecked 2
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
22835873 10.1016/j.bmcl.2012.06.106 Unchecked 2
23414807 10.1016/j.bmcl.2013.01.084 Unchecked 2
25168748 10.1016/j.bmcl.2014.08.014 Unchecked 2
23790722 10.1016/j.bmc.2013.05.058 Unchecked 2
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
23414801 10.1016/j.bmcl.2013.01.087 Unchecked 2
21570835 10.1016/j.bmcl.2011.04.105 Unchecked 2
24461298 10.1016/j.bmcl.2013.12.124 Unchecked 2
24215819 10.1016/j.ejmech.2013.10.053 5'-nucleotidase 2
18993072 10.1016/j.bmcl.2008.10.100 Carbonic anhydrase 2
28238511 10.1016/j.bmc.2017.02.032 Unchecked 2
12747791 10.1021/jm021124k Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine