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Compound Detail

CHEMBL6685

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NS(=O)(=O)c1nc2ccc(O)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6685
Phase Preclinical
Structure Type MOL
InChI Key NOOBQTYVTDBXTL-UHFFFAOYSA-N
16
Targets
68
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
0.65
ALogP
5
HBA
2
HBD
93.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H6N2O3S2
MW 230.27
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.27

Activity Summary

Ki 67 meas. best 8.43
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.43 8.43 3.7 2
Carbonic anhydrase 2
CHEMBL205
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 Ki 8.33 6.8186 4.7 7
Carbonic anhydrase 2
CHEMBL205
 Ki 8.1 7.6882 8.0 17
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.85 7.85 14.0 5
Carbonic anhydrase 4
CHEMBL281
 Ki 7.77 7.77 17.0 5
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.77 7.77 17.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.39 7.39 40.7 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.39 7.39 41.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.27 7.27 54.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.26 6.9638 55.0 16
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.19 7.19 64.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 7.18 7.18 66.4 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.99 6.99 103.0 2
Carbonic anhydrase
CHEMBL4211
 Ki 6.76 6.72 174.0 2
Astrosclerin-3
CHEMBL1944499
 Ki 6.06 6.06 866.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.7 nM 8.43 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 3.7 nM 8.43 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 2 IC50 = 4.0 nM 8.4 In vitro inhibition of human Carbonic Anhydrase II 2810337
Unchecked Ki = 4.7 nM 8.33 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosoli... 10411484
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 4 Ki = 17.0 nM 7.77 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 4 Ki = 17.0 nM 7.77 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Carbonic anhydrase 4 Ki = 17.0 nM 7.77 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 17.0 nM 7.77 Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from b... 12643899
Carbonic anhydrase 4 Ki = 17.0 nM 7.77 Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV... 10411484

Literature References

PubMed DOI Target Context # Activities
6737424 10.1021/jm00372a020 Oryctolagus cuniculus 5
6737424 10.1021/jm00372a020 ADMET 3
2810337 10.1021/jm00131a011 Oryctolagus cuniculus 2
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
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
6737424 10.1021/jm00372a020 No relevant target 2
10649985 10.1021/jm990479+ Carbonic anhydrase 4 1
10479300 10.1021/jm9901879 Carbonic anhydrase 1 1
10411484 10.1021/jm9900523 Carbonic anhydrase 4 1
10411484 10.1021/jm9900523 Carbonic anhydrase 1 1
6737424 10.1021/jm00372a020 Carbonic anhydrase 1
10649985 10.1021/jm990479+ Carbonic anhydrase 1 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 9 1
26691758 10.1016/j.bmcl.2015.11.104 Carbonic anhydrase, alpha family 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 2 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine