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Compound Detail

CHEMBL3359179

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NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359179
Phase Preclinical
Structure Type MOL
InChI Key ZUTOCUUMVDYVHW-UHFFFAOYSA-N
11
Targets
28
Activities
1
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.36
ALogP
5
HBA
3
HBD
92.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23F3N2O3S2
MW 412.50
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

Kd 28 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.74 8.2667 0.2 6
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.0 7.28 1.0 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.42 6.922 3.8 5
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.31 6.93 4.9 3
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.58 7.58 26.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 6.68 6.68 210.0 1
Carbonic anhydrase 2
CHEMBL205
 Kd 6.14 6.0233 730.0 3
Carbonic anhydrase 4
CHEMBL3729
 Kd 5.77 5.77 1700.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 5.48 5.48 3300.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.37 5.37 4300.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 4.34 4.32 46000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.2 10'7/M/s Homo sapiens
Ka 3.3 10'5/M/s Homo sapiens
Ka 2.1 10'6/M/s Homo sapiens
Ka 1.3 10'7/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.18 nM 9.74 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 13 Kd = 1.0 nM 9.0 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 9 Kd = 1.1 nM 8.96 Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 12 Kd = 3.8 nM 8.42 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 7 Kd = 4.9 nM 8.31 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 15.0 nM 7.82 Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titrat... 25358084
Carbonic anhydrase 9 Kd = 15.0 nM 7.82 Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... 25358084
Carbonic anhydrase 9 Kd = 22.0 nM 7.66 Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... 25358084
Carbonic anhydrase 9 Kd = 25.0 nM 7.6 Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... 25358084
Carbonic anhydrase 14 Kd = 26.0 nM 7.58 Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kin... 25358084
Carbonic anhydrase 13 Kd = 140.0 nM 6.85 Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 12 Kd = 170.0 nM 6.77 Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kin... 25358084
Carbonic anhydrase 5B, mitochondrial Kd = 210.0 nM 6.68 Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 12 Kd = 230.0 nM 6.64 Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titra... 25358084
Carbonic anhydrase 7 Kd = 330.0 nM 6.48 Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent therm... 25358084
Carbonic anhydrase 12 Kd = 330.0 nM 6.48 Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent ther... 25358084
Carbonic anhydrase 13 Kd = 420.0 nM 6.38 Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titra... 25358084
Carbonic anhydrase 12 Kd = 500.0 nM 6.3 Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with fu... 25358084
Carbonic anhydrase 2 Kd = 730.0 nM 6.14 Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titrat... 25358084

Literature References

PubMed DOI Target Context # Activities
25358084 10.1021/jm501003k Carbonic anhydrase 9 6
25358084 10.1021/jm501003k Carbonic anhydrase 12 4
25358084 10.1021/jm501003k Carbonic anhydrase 1 3
25358084 10.1021/jm501003k Carbonic anhydrase 2 3
25358084 10.1021/jm501003k Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3
25358084 10.1021/jm501003k Carbonic anhydrase 7 2
25358084 10.1021/jm501003k Carbonic anhydrase 3 1
25358084 10.1021/jm501003k Carbonic anhydrase 4 1
25358084 10.1021/jm501003k Carbonic anhydrase 5A, mitochondrial 1
25358084 10.1021/jm501003k Carbonic anhydrase 5B, mitochondrial 1
25358084 10.1021/jm501003k Carbonic anhydrase 6 1
25358084 10.1021/jm501003k Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine