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Compound Detail

CHEMBL4168586

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NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168586
Phase Preclinical
Structure Type MOL
InChI Key AZHHAHHRNOQVSO-UHFFFAOYSA-N
12
Targets
46
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
1.24
ALogP
4
HBA
3
HBD
126.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12Cl2N2O5S
MW 355.20
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.54

Activity Summary

Kd 46 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.7 8.545 0.2 4
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.51 8.3325 0.3 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.38 8.2125 0.4 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.1 7.9675 0.8 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.02 7.77 0.9 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.96 7.75 1.1 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.8 7.315 1.6 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.12 7.14 7.6 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.85 6.73 14.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.77 6.73 17.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.85 5.5875 140.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 0.2 nM 9.7 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.21 nM 9.68 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 0.31 nM 9.51 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.34 nM 9.47 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 14 Kd = 0.42 nM 9.38 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.45 nM 9.35 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.79 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.84 nM 9.08 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 4 Kd = 0.95 nM 9.02 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 9 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 4 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 6 Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 1.7 nM 8.77 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 7.6 nM 8.12 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 8.1 nM 8.09 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 16.0 nM 7.8 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 18.0 nM 7.75 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2

Data from ChEMBL 36 via Core Engine