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Compound Detail

CHEMBL4569008

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NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569008
Phase Preclinical
Structure Type MOL
InChI Key MMYYEXLBLFTMSA-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.8
MW (Da)
2.24
ALogP
4
HBA
2
HBD
103.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11ClN2O3S2
MW 342.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.64

Activity Summary

Kd 22 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 11.0 9.56 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.52 9.27 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.05 8.78 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.6 8.48 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.0 7.375 1.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.72 8.72 1.9 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.48 8.48 3.3 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.4 8.4 4.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.32 8.32 4.8 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.66 6.545 22.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.11 5.695 78.0 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 5B, mitochondrial Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.09 nM 10.05 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.25 nM 9.6 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.0 nM 9.0 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 1.9 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 4.8 nM 8.32 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 4 Kd = 7.6 nM 8.12 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 9.6 nM 8.02 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 44.0 nM 7.36 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 78.0 nM 7.11 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 1800.0 nM 5.75 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 3700.0 nM 5.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 52000.0 nM 4.28 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