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Compound Detail

CHEMBL24259

PHENYLSULFAMATE
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NS(=O)(=O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24259
Name PHENYLSULFAMATE
Phase Preclinical
Structure Type MOL
InChI Key XOIYZMDJFLKIEI-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
0.27
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H7NO3S
MW 173.19
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.73

Activity Summary

Ki 11 meas. best 8.89
Kd 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.89 8.5275 1.3 4
Carbonic anhydrase 1
CHEMBL261
 Ki 8.68 8.68 2.1 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.2 7.2 63.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 6.96 6.96 110.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.15 6.15 703.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.7 5.7 1975.0 1
Unchecked
CHEMBL612545
 Ki 5.59 5.59 2560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1.3 nM 8.89 Inhibition of human carbonic anhydrase II 12747791
Carbonic anhydrase 2 Ki = 1.3 nM 8.89 Inhibition of recombinant human cytosolic isozyme CA II 16203142
Carbonic anhydrase 2 Ki = 1.3 nM 8.89 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22424239
Carbonic anhydrase 1 Ki = 2.1 nM 8.68 Inhibition of human recombinant carbonic anhydrase I 12747791
Carbonic anhydrase 1 Ki = 2.1 nM 8.68 Inhibition of recombinant human cytosolic isozyme CA I 16203142
Carbonic anhydrase 2 Ki = 36.0 nM 7.44 Inhibition of human CA2 by carbon dioxide hydration 16759092
Carbonic anhydrase 9 Ki = 63.0 nM 7.2 Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... 12747791
Carbonic anhydrase 9 Ki = 63.0 nM 7.2 Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX 16203142
Carbonic anhydrase 2 Kd = 110.0 nM 6.96 Binding affinity to human CA2 by ThermoFluor assay 16759092
Carbonic anhydrase 2 Ki = 703.0 nM 6.15 Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... 22424239
Carbonic anhydrase Ki = 1975.0 nM 5.7 Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... 22424239
Unchecked Ki = 2560.0 nM 5.59 Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... 22424239

Literature References

PubMed DOI Target Context # Activities
11294387 10.1016/s0960-894x(01)00087-7 Steryl-sulfatase 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
11965370 10.1016/s0960-894x(02)00137-3 Steryl-sulfatase 2
16759092 10.1021/jm058279n Carbonic anhydrase 2 2
16203142 10.1016/j.bmcl.2005.08.102 Carbonic anhydrase 9 1
22424239 10.1021/jm300203r Unchecked 1
22424239 10.1021/jm300203r Carbonic anhydrase 1
19632111 10.1016/j.bmcl.2009.07.056 Unchecked 1
19632111 10.1016/j.bmcl.2009.07.056 Carbonic anhydrase 1 1
19632111 10.1016/j.bmcl.2009.07.056 Carbonic anhydrase 2 1
19632111 10.1016/j.bmcl.2009.07.056 Carbonic anhydrase 9 1
19632111 10.1016/j.bmcl.2009.07.056 Carbonic anhydrase 12 1
16203142 10.1016/j.bmcl.2005.08.102 Carbonic anhydrase 5A, mitochondrial 1
16203142 10.1016/j.bmcl.2005.08.102 Carbonic anhydrase 2 1
16203142 10.1016/j.bmcl.2005.08.102 Carbonic anhydrase 1 1
12747791 10.1021/jm021124k Carbonic anhydrase 9 1
12747791 10.1021/jm021124k Carbonic anhydrase 2 1
12747791 10.1021/jm021124k Carbonic anhydrase 1 1
11294387 10.1016/s0960-894x(01)00087-7 No relevant target 1

Data from ChEMBL 36 via Core Engine