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Compound Detail

CHEMBL4450306

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

Basic Information

ChEMBL ID CHEMBL4450306
Phase Preclinical
Structure Type MOL
InChI Key GUEMGVWYVLHLBC-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

437.0
MW (Da)
2.62
ALogP
5
HBA
2
HBD
123.4
PSA (Ų)
0.64
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 C17H25ClN2O5S2
MW 436.98
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 11.0 10.1 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.7 9.83 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.52 9.685 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.52 9.74 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.3 9.45 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.47 8.81 0.3 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.38 8.46 0.4 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.36 9.36 0.4 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.82 7.665 1.5 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.28 6.55 53.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.27 6.615 54.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.96 6.02 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 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 12 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.34 nM 9.47 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.42 nM 9.38 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.44 nM 9.36 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.63 nM 9.2 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 1.5 nM 8.82 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 7.1 nM 8.15 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 53.0 nM 7.28 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 54.0 nM 7.27 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 310.0 nM 6.51 Binding affinity to recombinant human carbonic anhydrase 6 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