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Compound Detail

CHEMBL425274

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NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425274
Phase Preclinical
Structure Type MOL
InChI Key KMZODUVSKUKAQG-UXXRCYHCSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
-2.75
ALogP
12
HBA
5
HBD
207.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O9S
MW 444.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.33

Activity Summary

Ki 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.15 8.15 7.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.1 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.24 7.24 58.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.74 6.74 183.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.36 5.36 4400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibition of human cloned CA2 by CO2 hydration method 17064072
Carbonic anhydrase 12 Ki = 7.1 nM 8.15 Inhibition of human recombinant CA12 by CO2 hydration assay 17157501
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 12 Ki = 7.1 nM 8.15 Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 14 Ki = 58.0 nM 7.24 Inhibition of human recombinant CA14 by CO2 hydration assay 17157501
Carbonic anhydrase 9 Ki = 183.0 nM 6.74 Inhibition of human cloned CA9 catalytic domain by CO2 hydration method 17064072
Carbonic anhydrase 9 Ki = 183.0 nM 6.74 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 1 Ki = 4400.0 nM 5.36 Inhibition of human cloned CA1 by CO2 hydration method 17064072
Carbonic anhydrase 1 Ki = 4400.0 nM 5.36 Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay 20201556

Literature References

PubMed DOI Target Context # Activities
17064072 10.1021/jm060967z Carbonic anhydrase 1 1
17064072 10.1021/jm060967z Carbonic anhydrase 2 1
17064072 10.1021/jm060967z Carbonic anhydrase 9 1
17064072 10.1021/jm060967z Unchecked 1
17064072 10.1021/jm060967z Carbonic anhydrases; II & IX 1
17157501 10.1016/j.bmcl.2006.11.046 Carbonic anhydrase 12 1
17157501 10.1016/j.bmcl.2006.11.046 Carbonic anhydrase 14 1
20201556 10.1021/jm901888x Carbonic anhydrase 2 1
20201556 10.1021/jm901888x Carbonic anhydrase 12 1
20201556 10.1021/jm901888x Carbonic anhydrase 9 1
20201556 10.1021/jm901888x Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine