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Compound Detail

CHEMBL687

ACETYLSULFANILAMIDE
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CC(=O)Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL687
Name ACETYLSULFANILAMIDE
Phase Preclinical
Structure Type MOL
InChI Key PKOFBDHYTMYVGJ-UHFFFAOYSA-N

Known Names

N4-Acetyl Metabolite
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
1
Known Names

Molecular Properties

214.2
MW (Da)
0.29
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H10N2O3S
MW 214.25
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.82

Activity Summary

Ki 8 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.31 7.31 49.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.87 6.87 135.0 1
Unchecked
CHEMBL612545
 Ki 6.67 6.67 212.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.61 6.61 246.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 5.54 5.54 2850.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.67 4.67 21400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 49.0 nM 7.31 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 9 Ki = 135.0 nM 6.87 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Unchecked Ki = 212.0 nM 6.67 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 2 Ki = 246.0 nM 6.61 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 246.0 nM 6.61 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 4 Ki = 2850.0 nM 5.54 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 21400.0 nM 4.67 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 1 Ki = 21400.0 nM 4.67 Inhibitory activity against human Carbonic anhydrase I (hCA I) 16168653

Literature References

PubMed DOI Target Context # Activities
18572411 10.1016/j.bmc.2008.06.005 Aquaporin-4 7
14971907 10.1021/jm031057+ Unchecked 2
9406595 10.1021/jm970479e Sialidase-3 1
14971907 10.1021/jm031057+ Carbonic anhydrase 1 1
14971907 10.1021/jm031057+ Carbonic anhydrase 2 1
14971907 10.1021/jm031057+ Carbonic anhydrase 4 1
2709382 10.1021/jm00125a005 Carbonic anhydrase 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 1 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 2 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 9 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 12 1
17178220 10.1016/j.bmcl.2006.12.010 Unchecked 1
32787141 10.1021/acs.jmedchem.0c00734 Enterococcus faecium 1

Data from ChEMBL 36 via Core Engine