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Compound Detail

CHEMBL2443313

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NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443313
Phase Preclinical
Structure Type MOL
InChI Key XWJFOYSMHGGZOH-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

287.2
MW (Da)
0.54
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.85
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 C9H7F2N5O2S
MW 287.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.60

Activity Summary

Ki 9 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.31 8.31 4.9 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.21 8.21 6.2 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.0 8.0 10.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.66 7.66 21.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.06 7.06 88.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.89 6.89 130.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.86 6.86 138.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.14 6.14 717.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.99 5.99 1030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 4.9 nM 8.31 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 6.2 nM 8.21 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 12 Ki = 10.0 nM 8.0 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 9 Ki = 21.8 nM 7.66 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 1 Ki = 88.0 nM 7.06 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 6 Ki = 130.0 nM 6.89 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 14 Ki = 138.0 nM 6.86 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430
Carbonic anhydrase 4 Ki = 717.0 nM 6.14 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 13 Ki = 1030.0 nM 5.99 Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed... 24103430

Literature References

PubMed DOI Target Context # Activities
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 14 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 13 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 12 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 9 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 7 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 6 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 5A, mitochondrial 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 4 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 3 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 2 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine