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Compound Detail

CHEMBL182455

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NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182455
Phase Preclinical
Structure Type MOL
InChI Key IPTXSYCLIWBHBX-UHFFFAOYSA-N
13
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
-0.23
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H20N2O6S2
MW 304.39
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.06

Activity Summary

Ki 19 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.4 8.4 4.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.1 8.1 7.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.84 7.84 14.6 3
Unchecked
CHEMBL612545
 Ki 7.12 6.915 75.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.1 7.1 79.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.08 7.08 84.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.42 6.42 378.0 3
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.25 6.25 569.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.22 6.22 605.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.99 5.99 1020.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.95 5.95 1128.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.92 5.92 1202.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.84 5.84 1457.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 4.0 nM 8.4 Inhibition of tumor-associated human carbonic anhydrase 9 catalytic domain 19731956
Carbonic anhydrase 9 Ki = 4.0 nM 8.4 Inhibitory activity against membrane bound tumor associated human carbonic anhyd... 15664816
Carbonic anhydrase 12 Ki = 7.9 nM 8.1 Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after ... 19731956
Carbonic anhydrase 2 Ki = 14.6 nM 7.84 Inhibitory activity against cytosolic human carbonic anhydrase II 15664816
Carbonic anhydrase 2 Ki = 14.6 nM 7.84 Inhibition of human cytosolic carbonic anhydrase 2 19731956
Carbonic anhydrase 2 Ki = 14.6 nM 7.84 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Unchecked Ki = 75.0 nM 7.12 Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3 21251841
Carbonic anhydrase 7 Ki = 79.6 nM 7.1 Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by ... 19731956
Carbonic anhydrase 4 Ki = 84.1 nM 7.08 Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 min... 19731956
Unchecked Ki = 193.0 nM 6.71 Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3 21251841
Carbonic anhydrase 1 Ki = 378.0 nM 6.42 Inhibitory activity against cytosolic human carbonic anhydrase I 15664816
Carbonic anhydrase 1 Ki = 378.0 nM 6.42 Inhibition of human cytosolic carbonic anhydrase 1 19731956
Carbonic anhydrase 1 Ki = 378.0 nM 6.42 Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 13 Ki = 569.0 nM 6.25 Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by... 19731956
Carbonic anhydrase 14 Ki = 605.0 nM 6.22 Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mi... 19731956
Carbonic anhydrase 6 Ki = 1020.0 nM 5.99 Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-fl... 19731956
Carbonic anhydrase 3 Ki = 1128.0 nM 5.95 Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by ... 19731956
Carbonic anhydrase 5A, mitochondrial Ki = 1202.0 nM 5.92 Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 min... 19731956
Carbonic anhydrase 5B, mitochondrial Ki = 1457.0 nM 5.84 Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 min... 19731956

Literature References

PubMed DOI Target Context # Activities
19731956 10.1021/jm900641r Carbonic anhydrase 3 3
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
19731956 10.1021/jm900641r Carbonic anhydrase 12 1
21251841 10.1016/j.bmc.2010.12.048 Brucella suis 1
21251841 10.1016/j.bmc.2010.12.048 Carbonic anhydrase 2 1
21251841 10.1016/j.bmc.2010.12.048 Carbonic anhydrase 1 1
19731956 10.1021/jm900641r Carbonic anhydrase 2 1
19731956 10.1021/jm900641r Carbonic anhydrase 9 1
19731956 10.1021/jm900641r Carbonic anhydrase 1 1
19731956 10.1021/jm900641r Carbonic anhydrase 14 1
19731956 10.1021/jm900641r Carbonic anhydrase 13 1
15664816 10.1016/j.bmcl.2004.11.058 Carbonic anhydrase 1 1
19731956 10.1021/jm900641r Carbonic anhydrase 7 1
19731956 10.1021/jm900641r Carbonic anhydrase 6 1
19731956 10.1021/jm900641r Carbonic anhydrase 5B, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 5A, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 4 1
15664816 10.1016/j.bmcl.2004.11.058 Carbonic anhydrases; II & IX 1
15664816 10.1016/j.bmcl.2004.11.058 Carbonic anhydrase 9 1
15664816 10.1016/j.bmcl.2004.11.058 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine