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Compound Detail

CHEMBL4579465

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COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579465
Phase Preclinical
Structure Type MOL
InChI Key HBFALEBDZRZUTP-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

439.0
MW (Da)
1.47
ALogP
6
HBA
2
HBD
132.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23ClN2O6S2
MW 438.96
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

Kd 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.7 9.85 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.3 9.45 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.22 9.405 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.22 9.38 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.38 8.54 0.4 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.24 8.45 0.6 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.14 8.22 0.7 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.62 7.96 2.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.49 7.33 3.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.92 7.2 12.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.92 6.26 120.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.58 5.64 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.42 nM 9.38 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.58 nM 9.24 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.73 nM 9.14 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 1.0 nM 9.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 13 Kd = 2.4 nM 8.62 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 2.6 nM 8.59 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 2.9 nM 8.54 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 3.2 nM 8.49 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 12.0 nM 7.92 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 120.0 nM 6.92 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 260.0 nM 6.58 Binding affinity to recombinant human carbonic anhydrase 3 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