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Compound Detail

CHEMBL4441818

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NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441818
Phase Preclinical
Structure Type MOL
InChI Key SPZCGNHTIWEWEO-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
1.10
ALogP
5
HBA
2
HBD
137.4
PSA (Ų)
0.74
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 C15H15ClN2O5S2
MW 402.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

Kd 24 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.05 9.175 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.96 9.14 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.85 8.925 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.48 8.795 0.3 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.43 8.6 0.4 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.15 8.275 0.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.42 7.48 3.8 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.11 6.93 7.8 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.07 7.205 8.6 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.85 7.105 14.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.66 6.98 22.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.54 5.57 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.09 nM 10.05 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.14 nM 9.85 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 13 Kd = 0.33 nM 9.48 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.37 nM 9.43 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.71 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 3.8 nM 8.42 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 4.8 nM 8.32 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 7.7 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 7.8 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 8.6 nM 8.07 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 290.0 nM 6.54 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 290.0 nM 6.54 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 440.0 nM 6.36 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 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