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Compound Detail

CHEMBL168514

PHENYLSULFAMIDE
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NS(=O)(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168514
Name PHENYLSULFAMIDE
Phase Preclinical
Structure Type MOL
InChI Key DEVUYWTZRXOMSI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
0.30
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.67
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 C6H8N2O2S
MW 172.21
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.52

Activity Summary

Ki 8 meas. best 7.92
Kd 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.92 6.5025 12.0 4
Carbonic anhydrase 1
CHEMBL261
 Ki 7.89 7.89 13.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.14 6.14 731.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.72 5.72 1913.0 1
Carbonic anhydrase 2
CHEMBL205
 Kd 5.7 5.49 2000.0 3
Unchecked
CHEMBL612545
 Ki 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II... 12617903
Carbonic anhydrase 1 Ki = 13.0 nM 7.89 Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I),... 12617903
Carbonic anhydrase 2 Ki = 13.0 nM 7.89 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22424239
Carbonic anhydrase 2 Ki = 731.0 nM 6.14 Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... 22424239
Carbonic anhydrase Ki = 1913.0 nM 5.72 Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... 22424239
Carbonic anhydrase 2 Kd = 2000.0 nM 5.7 Binding affinity to human CA2 in presence of sodium sulfate and ANS at pH 7.5 by... 16759092
Unchecked Ki = 3100.0 nM 5.51 Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... 22424239
Carbonic anhydrase 2 Kd = 3750.0 nM 5.43 Binding affinity to human CA2 at pH 7.4 by ThermoFluor assay 16759092
Carbonic anhydrase 2 Kd = 4550.0 nM 5.34 Binding affinity to human CA2 by ThermoFluor assay 16759092
Carbonic anhydrase 2 Ki = 7960.0 nM 5.1 Inhibition of human CA2 by carbon dioxide hydration 16759092
Carbonic anhydrase 2 Ki = 8020.0 nM 5.1 Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis 16759092

Literature References

PubMed DOI Target Context # Activities
16759092 10.1021/jm058279n Carbonic anhydrase 2 5
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
12617903 10.1016/s0960-894x(03)00028-3 Carbonic anhydrase 1 1
12617903 10.1016/s0960-894x(03)00028-3 Carbonic anhydrase 2 1
22424239 10.1021/jm300203r Carbonic anhydrase 1
22424239 10.1021/jm300203r Unchecked 1

Data from ChEMBL 36 via Core Engine