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Compound Detail

CHEMBL574780

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NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574780
Phase Preclinical
Structure Type MOL
InChI Key KROUVPYNINHEBZ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
0.43
ALogP
7
HBA
2
HBD
115.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N4O3S3
MW 304.38
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -3.11

Activity Summary

Ki 9 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.16 8.16 6.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.13 8.13 7.4 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.12 8.12 7.6 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.96 7.96 11.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.92 7.92 12.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.29 7.29 51.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.14 7.14 72.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 6.9 nM 8.16 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 5B, mitochondrial Ki = 7.4 nM 8.13 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 5A, mitochondrial Ki = 7.6 nM 8.12 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 9 Ki = 11.0 nM 7.96 Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 12 Ki = 12.0 nM 7.92 Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 2 Ki = 51.0 nM 7.29 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 51.0 nM 7.29 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 72.0 nM 7.14 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 72.0 nM 7.14 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663

Literature References

PubMed DOI Target Context # Activities
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 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
23993330 10.1016/j.bmcl.2013.08.019 Unchecked 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 12 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine