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Compound Detail

CHEMBL171476

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

Basic Information

ChEMBL ID CHEMBL171476
Phase Preclinical
Structure Type MOL
InChI Key XPDWKENHTJHZSC-UHFFFAOYSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
0.55
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H24N2O6S2
MW 332.44
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.06

Activity Summary

Ki 15 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.15 8.15 7.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.09 8.09 8.2 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.61 7.61 24.5 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.04 7.04 92.3 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.04 7.04 91.2 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.07 6.07 852.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.05 6.05 890.0 2
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.02 6.02 960.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.92 5.92 1206.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.86 5.86 1368.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.85 5.85 1414.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.8 5.8 1592.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 7.0 nM 8.15 Inhibitory activity against membrane bound tumor associated human carbonic anhyd... 15664816
Carbonic anhydrase 9 Ki = 7.0 nM 8.15 Inhibition of tumor-associated human carbonic anhydrase 9 catalytic domain 19731956
Carbonic anhydrase 12 Ki = 8.2 nM 8.09 Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after ... 19731956
Carbonic anhydrase 2 Ki = 24.5 nM 7.61 Inhibitory activity against cytosolic human carbonic anhydrase II 15664816
Carbonic anhydrase 2 Ki = 24.5 nM 7.61 Inhibition of human cytosolic carbonic anhydrase 2 19731956
Carbonic anhydrase 4 Ki = 91.2 nM 7.04 Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 min... 19731956
Carbonic anhydrase 7 Ki = 92.3 nM 7.04 Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by ... 19731956
Carbonic anhydrase 14 Ki = 852.0 nM 6.07 Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mi... 19731956
Carbonic anhydrase 1 Ki = 890.0 nM 6.05 Inhibitory activity against cytosolic human carbonic anhydrase I 15664816
Carbonic anhydrase 1 Ki = 890.0 nM 6.05 Inhibition of human cytosolic carbonic anhydrase 1 19731956
Carbonic anhydrase 13 Ki = 960.0 nM 6.02 Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by... 19731956
Carbonic anhydrase 3 Ki = 1206.0 nM 5.92 Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by ... 19731956
Carbonic anhydrase 5A, mitochondrial Ki = 1368.0 nM 5.86 Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 min... 19731956
Carbonic anhydrase 6 Ki = 1414.0 nM 5.85 Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-fl... 19731956
Carbonic anhydrase 5B, mitochondrial Ki = 1592.0 nM 5.8 Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 min... 19731956

Literature References

PubMed DOI Target Context # Activities
7277404 10.1021/jm00139a029 Rattus norvegicus 5
19731956 10.1021/jm900641r Carbonic anhydrase 3 3
19731956 10.1021/jm900641r Carbonic anhydrase 5B, mitochondrial 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
19731956 10.1021/jm900641r Carbonic anhydrase 12 1
19731956 10.1021/jm900641r Carbonic anhydrase 7 1
19731956 10.1021/jm900641r Carbonic anhydrase 6 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
15664816 10.1016/j.bmcl.2004.11.058 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine