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Compound Detail

CHEMBL4098655

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NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098655
Phase Preclinical
Structure Type MOL
InChI Key JEHXRLMKUSFGEY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.03
ALogP
5
HBA
3
HBD
144.4
PSA (Ų)
0.57
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 C13H11FN4O5S
MW 354.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.51

Activity Summary

Ki 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.14 8.14 7.3 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.12 8.12 7.6 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.56 6.56 276.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.29 6.29 519.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 7.3 nM 8.14 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 9 Ki = 7.3 nM 8.14 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 12 Ki = 7.6 nM 8.12 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins p... 28347633
Carbonic anhydrase 12 Ki = 7.6 nM 8.12 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 2 Ki = 276.0 nM 6.56 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 2 Ki = 276.0 nM 6.56 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 1 Ki = 519.0 nM 6.29 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 1 Ki = 519.0 nM 6.29 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -

Literature References

PubMed DOI Target Context # Activities
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 9 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 12 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 2 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine