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Compound Detail

CHEMBL574246

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NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574246
Phase Preclinical
Structure Type MOL
InChI Key XAKMDYVUOKFDSL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.72
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.90
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 C12H11FN2O3S2
MW 314.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.99

Activity Summary

Ki 12 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.16 8.16 6.9 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.15 8.15 7.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.1 8.1 7.9 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.79 6.79 161.0 3
Carbonic anhydrase 2
CHEMBL205
 Ki 6.41 6.41 390.0 3
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.36 6.36 437.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 6.9 nM 8.16 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 7 Ki = 7.0 nM 8.15 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 7 Ki = 7.0 nM 8.15 Inhibition of human recombinant cytosolic carbonic anhydrase 7 preincubated for ... 21620713
Carbonic anhydrase 5B, mitochondrial Ki = 7.9 nM 8.1 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 1 Ki = 161.0 nM 6.79 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 161.0 nM 6.79 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 161.0 nM 6.79 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21620713
Carbonic anhydrase 2 Ki = 390.0 nM 6.41 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 390.0 nM 6.41 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 2 Ki = 390.0 nM 6.41 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21620713
Carbonic anhydrase 13 Ki = 437.0 nM 6.36 Inhibition of human recombinant cytosolic carbonic anhydrase 13 preincubated for... 21620713

Literature References

PubMed DOI Target Context # Activities
19539481 10.1016/j.bmc.2009.06.006 Unchecked 2
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
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
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 1 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 2 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 3 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 7 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine