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Compound Detail

CHEMBL4578934

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NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578934
Phase Preclinical
Structure Type MOL
InChI Key XUXDCUQYQUMQNX-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

371.9
MW (Da)
3.02
ALogP
4
HBA
2
HBD
97.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14ClNO4S2
MW 371.87
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.33

Activity Summary

Kd 22 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.7 9.135 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.52 8.95 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.52 9.03 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.15 8.775 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.1 8.59 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.82 8.26 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.8 8.25 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.74 8.11 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.77 7.405 1.7 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.7 6.825 2.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.92 6.26 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 13 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.08 nM 10.1 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.15 nM 9.82 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.16 nM 9.8 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.18 nM 9.74 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 1.7 nM 8.77 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 12.0 nM 7.92 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 27.0 nM 7.57 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 42.0 nM 7.38 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 83.0 nM 7.08 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 200.0 nM 6.7 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 200.0 nM 6.7 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 330.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 910.0 nM 6.04 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053

Literature References

PubMed DOI Target Context # Activities
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 9 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 14 2
31740053 10.1016/j.ejmech.2019.111825 No relevant target 1

Data from ChEMBL 36 via Core Engine