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Compound Detail

CHEMBL190447

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CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190447
Phase Preclinical
Structure Type MOL
InChI Key YQWUJQMJCQBCRA-UHFFFAOYSA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19BN2O4S
MW 298.17

Activity Summary

Ki 16 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 8.15 8.15 7.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.05 8.05 8.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.32 7.32 48.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.12 7.12 75.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.09 7.09 81.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.08 7.08 84.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.06 7.06 87.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.05 7.05 89.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.04 7.04 92.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.13 6.13 749.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.0 6.0 994.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.06 5.06 8770.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.06 5.06 8620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 7.1 nM 8.15 Inhibition of full length human carbonic anhydrase 14 preincubated for 15 mins b... 20472429
Carbonic anhydrase 12 Ki = 8.9 nM 8.05 Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 m... 20472429
Carbonic anhydrase 2 Ki = 48.0 nM 7.32 Inhibition constant against human recombinant carbonic anhydrase II 15908201
Carbonic anhydrase 2 Ki = 48.0 nM 7.32 Inhibition of full length human carbonic anhydrase 2 preincubated for 15 mins by... 20472429
Carbonic anhydrase 5B, mitochondrial Ki = 75.0 nM 7.12 Inhibition of full length human carbonic anhydrase 5b preincubated for 15 mins b... 20472429
Carbonic anhydrase 9 Ki = 81.0 nM 7.09 Inhibition constant against human recombinant carbonic anhydrase IX catalytic do... 15908201
Carbonic anhydrase 9 Ki = 81.0 nM 7.09 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mi... 20472429
Carbonic anhydrase 7 Ki = 84.0 nM 7.08 Inhibition of full length human carbonic anhydrase 7 preincubated for 15 mins by... 20472429
Carbonic anhydrase 5A, mitochondrial Ki = 87.0 nM 7.06 Inhibition of full length human carbonic anhydrase 5a preincubated for 15 mins b... 20472429
Carbonic anhydrase 15 Ki = 89.0 nM 7.05 Inhibition of full length mouse carbonic anhydrase 15 preincubated for 15 mins b... 20472429
Carbonic anhydrase 1 Ki = 92.0 nM 7.04 Inhibition constant against human recombinant carbonic anhydrase I 15908201
Carbonic anhydrase 1 Ki = 92.0 nM 7.04 Inhibition of full length human carbonic anhydrase 1 preincubated for 15 mins by... 20472429
Carbonic anhydrase 6 Ki = 749.0 nM 6.13 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydrati... 20472429
Carbonic anhydrase 13 Ki = 994.0 nM 6.0 Inhibition of full length mouse carbonic anhydrase 13 preincubated for 15 mins b... 20472429
Carbonic anhydrase 3 Ki = 8770.0 nM 5.06 Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by CO2 hydrati... 20472429
Carbonic anhydrase 4 Ki = 8620.0 nM 5.06 Inhibition of full length human carbonic anhydrase 4 preincubated for 15 mins by... 20472429

Literature References

PubMed DOI Target Context # Activities
15908201 10.1016/j.bmcl.2005.04.058 Carbonic anhydrase 1 1
15908201 10.1016/j.bmcl.2005.04.058 Carbonic anhydrase 2 1
15908201 10.1016/j.bmcl.2005.04.058 Carbonic anhydrase 9 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 1 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 2 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 3 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 4 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 5A, mitochondrial 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 5B, mitochondrial 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 6 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 7 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 9 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 12 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 13 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 14 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 15 1

Data from ChEMBL 36 via Core Engine