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Compound Detail

CHEMBL176495

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NNc1ccccc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176495
Phase Preclinical
Structure Type MOL
InChI Key CTEZEDIMFASQNI-UHFFFAOYSA-N
16
Targets
54
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
-0.38
ALogP
4
HBA
3
HBD
98.2
PSA (Ų)
0.43
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 C6H9N3O2S
MW 187.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.77

Activity Summary

Ki 52 meas. best 7.32
IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.32 6.94 48.0 3
Unchecked
CHEMBL612545
 Ki 7.28 5.666 52.1 5
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.24 7.24 58.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.17 7.17 68.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.15 7.15 71.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.11 6.915 78.0 14
Carbonic anhydrase 2
CHEMBL205
 IC50 7.1 7.1 80.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 6.27 6.26 541.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.19 6.19 650.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 6.16 6.16 695.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.96 5.96 1090.0 3
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 5.6 5.6 2510.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.47 5.47 3400.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.16 5.16 6895.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 5.05 5.05 8850.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.02 5.02 9600.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.02 5.02 9600.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.62 4.6062 24000.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 48.0 nM 7.32 Inhibitory activity against Carbonic anhydrase IX 15771455
Unchecked Ki = 52.1 nM 7.28 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Carbonic anhydrase 12 Ki = 58.0 nM 7.24 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 7 Ki = 68.0 nM 7.17 Ki value against human carbonic anhydrase VII 15686895
Carbonic anhydrase, alpha family Ki = 71.4 nM 7.15 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Carbonic anhydrase 2 Ki = 78.0 nM 7.11 Inhibitory activity against Carbonic anhydrase II 15771455
Carbonic anhydrase 2 IC50 = 80.0 nM 7.1 Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase 15482952
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibitory activity against human recombinant cytosolic CA2 16302824
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant cytosolic isozyme CA II by stopped-flow CO2 hydr... 17228881
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Ki value against human carbonic anhydrase II (hCA II) 15686894
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Ki value against human carbonic anhydrase II 15686895
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant CA2 16459077
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 19193158
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant CA2 by stopped-flow CO2 assay 19520577
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 2 Ki = 125.0 nM 6.9 Inhibition of recombinant human carbonic anhydrase-2 by stopped flow CO2 hydrase... 26691758

Literature References

PubMed DOI Target Context # Activities
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
15686894 10.1016/j.bmcl.2004.12.053 Unchecked 1
16539401 10.1021/jm0512600 Carbonic anhydrase 2 1
16539401 10.1021/jm0512600 Carbonic anhydrase 1 1
16302824 10.1021/jm050483n Carbonic anhydrase 5A, mitochondrial 1
16302824 10.1021/jm050483n Carbonic anhydrase 2 1
15482952 10.1016/j.bmcl.2004.07.085 Unchecked 1
15482952 10.1016/j.bmcl.2004.07.085 Carbonic anhydrase 5A, mitochondrial 1
15482952 10.1016/j.bmcl.2004.07.085 Carbonic anhydrase 2 1
15771455 10.1021/jm0494826 Carbonic anhydrase 1 1
26691758 10.1016/j.bmcl.2015.11.104 Carbonic anhydrase, alpha family 1
15686894 10.1016/j.bmcl.2004.12.053 Carbonic anhydrase 2 1
15686894 10.1016/j.bmcl.2004.12.053 Carbonic anhydrase 1 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 13 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 7 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 2 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 1 1
15771455 10.1021/jm0494826 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine