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Compound Detail

CHEMBL4090086

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NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090086
Phase Preclinical
Structure Type MOL
InChI Key SYPJMOYFNPZHIV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
2.26
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.81
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 C13H11F2N3O3S
MW 327.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.39

Activity Summary

Ki 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.43 8.43 3.7 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.1 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.22 7.22 60.6 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.56 6.56 275.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 3.7 nM 8.43 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 9 Ki = 3.7 nM 8.43 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 12 Ki = 7.1 nM 8.15 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins p... 28347633
Carbonic anhydrase 12 Ki = 7.1 nM 8.15 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 2 Ki = 60.6 nM 7.22 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 2 Ki = 60.6 nM 7.22 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 1 Ki = 275.0 nM 6.56 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 1 Ki = 275.0 nM 6.56 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