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Compound Detail

CHEMBL4451500

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451500
Phase Preclinical
Structure Type MOL
InChI Key WZHPNNQXMINMAU-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

405.0
MW (Da)
3.94
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.67
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 C17H25ClN2O3S2
MW 404.99
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.53

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 11.0 9.8 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 11.0 9.65 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.4 9.24 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.64 8.62 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.35 7.825 0.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.3 9.3 0.5 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.28 9.28 0.5 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.08 9.08 0.8 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.7 8.7 2.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.59 7.495 2.6 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.43 7.415 3.7 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.62 6.31 24.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.5 nM 9.3 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 0.53 nM 9.28 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.83 nM 9.08 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 2.0 nM 8.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 2.6 nM 8.59 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 3.7 nM 8.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 5.0 nM 8.3 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 8.3 nM 8.08 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 24.0 nM 7.62 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 400.0 nM 6.4 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 400.0 nM 6.4 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 500.0 nM 6.3 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 10000.0 nM 5.0 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