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Compound Detail

CHEMBL574783

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NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574783
Phase Preclinical
Structure Type MOL
InChI Key FTDLZZRRCJRQAA-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
1.19
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O3S
MW 304.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.48

Activity Summary

Ki 11 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.17 8.17 6.8 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.08 8.08 8.3 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.07 8.07 8.6 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.27 7.27 54.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.12 7.12 75.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.87 6.87 136.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.67 6.67 212.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 6.8 nM 8.17 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 5B, mitochondrial Ki = 8.3 nM 8.08 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 5B, mitochondrial Ki = 8.3 nM 8.08 Inhibition of human CA5B by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 5A, mitochondrial Ki = 8.6 nM 8.07 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 5A, mitochondrial Ki = 8.6 nM 8.07 Inhibition of human CA5A by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 54.0 nM 7.27 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 9 Ki = 136.0 nM 6.87 Inhibition of human CA9 by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 12 Ki = 212.0 nM 6.67 Inhibition of human CA12 by stopped-flow CO2 hydrase assay 24012377

Literature References

PubMed DOI Target Context # Activities
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 1 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 2 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5A, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5B, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Unchecked 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 7 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 2 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 1 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 12 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 9 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5B, mitochondrial 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5A, mitochondrial 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine