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Compound Detail

CHEMBL2443314

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NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443314
Phase Preclinical
Structure Type MOL
InChI Key OUNVQDGTNYDRFN-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
0.45
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.83
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 C11H11F2N5O2S
MW 315.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

Ki 10 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.34 8.34 4.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.15 8.15 7.1 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.66 7.66 21.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.65 7.65 22.3 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.38 7.38 42.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.69 6.69 203.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.33 6.33 470.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.87 5.87 1360.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.86 5.86 1388.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.15 5.15 7010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.6 nM 8.34 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 2 Ki = 7.1 nM 8.15 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 21.9 nM 7.66 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 9 Ki = 22.3 nM 7.65 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 14 Ki = 42.0 nM 7.38 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430
Carbonic anhydrase 1 Ki = 203.0 nM 6.69 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 13 Ki = 470.0 nM 6.33 Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed... 24103430
Carbonic anhydrase 4 Ki = 1360.0 nM 5.87 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 6 Ki = 1388.0 nM 5.86 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 3 Ki = 7010.0 nM 5.15 Inhibition of human recombinant carbonic anhydrase3 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