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Compound Detail

CHEMBL316779

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NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316779
Phase Preclinical
Structure Type MOL
InChI Key IOSBUNBTXXXMFG-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

381.3
MW (Da)
2.67
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8F5N3O3S
MW 381.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.62

Activity Summary

Ki 16 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 8.3 8.3 5.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.29 8.29 5.1 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.27 8.27 5.4 2
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 8.19 8.19 6.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.1 7.46 8.0 5
Carbonic anhydrase 4
CHEMBL281
 Ki 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 Ki 7.42 7.42 38.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.02 5.7533 950.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-carbonic anhydrase 1 Ki = 5.0 nM 8.3 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Carbonic anhydrase 12 Ki = 5.1 nM 8.29 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Carbonic anhydrase 12 Ki = 5.1 nM 8.29 Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydrat... 26810836
Carbonic anhydrase 9 Ki = 5.4 nM 8.27 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 9 Ki = 5.4 nM 8.27 Inhibition of human carbonic anhydrase 9 for 15 mins by stopped flow CO2 hydrati... 26810836
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 6.4 nM 8.19 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 In vitro inhibitory activity against human carbonic anhydrase II (hCAII) 15139757
Carbonic anhydrase 4 Ki = 21.0 nM 7.68 In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) 15139757
Unchecked Ki = 38.0 nM 7.42 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human carbonic anhydrase 2 for 15 mins by stopped flow CO2 hydrati... 26810836
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human CA II 38308950
Carbonic anhydrase 1 Ki = 950.0 nM 6.02 In vitro inhibitory activity against human carbonic anhydrase I (hCAI) 15139757
Carbonic anhydrase 1 Ki = 2395.0 nM 5.62 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 1 Ki = 2395.0 nM 5.62 Inhibition of human carbonic anhydrase 1 for 15 mins by stopped flow CO2 hydrati... 26810836

Literature References

PubMed DOI Target Context # Activities
15139757 10.1021/jm031116j Unchecked 2
21361354 10.1021/jm101541x Carbonic anhydrase 1 1
38308950 10.1016/j.ejmech.2024.116170 Carbonic anhydrase 2 1
26810836 10.1016/j.bmc.2016.01.019 Carbonic anhydrase 12 1
26810836 10.1016/j.bmc.2016.01.019 Carbonic anhydrase 9 1
26810836 10.1016/j.bmc.2016.01.019 Carbonic anhydrase 2 1
26810836 10.1016/j.bmc.2016.01.019 Carbonic anhydrase 1 1
21361354 10.1021/jm101541x Carbonic anhydrase 12 1
21361354 10.1021/jm101541x Carbonic anhydrase 9 1
21361354 10.1021/jm101541x Carbonic anhydrase 2 1
15139757 10.1021/jm031116j Carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21145236 10.1016/j.bmcl.2010.11.064 Beta-carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 1
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 1
15139757 10.1021/jm031116j Carbonic anhydrase 4 1
15139757 10.1021/jm031116j Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine