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Compound Detail

CHEMBL4172331

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

Basic Information

ChEMBL ID CHEMBL4172331
Phase Preclinical
Structure Type MOL
InChI Key UISZEPPPNAJTCZ-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

313.2
MW (Da)
0.36
ALogP
4
HBA
3
HBD
109.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10Cl2N2O4S
MW 313.16
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.81

Activity Summary

Kd 48 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.22 9.11 0.1 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.4 8.2875 0.4 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.24 8.1575 0.6 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.13 7.945 0.7 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.12 8.0025 0.8 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.05 7.625 0.9 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.77 7.5775 1.7 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.51 7.455 3.1 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.1 7.175 7.9 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.51 6.295 31.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.28 6.29 52.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.82 4.91 1500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.06 nM 10.22 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 7 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.4 nM 9.4 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 14 Kd = 0.4 nM 9.4 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.58 nM 9.24 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.59 nM 9.23 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.74 nM 9.13 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 12 Kd = 0.75 nM 9.12 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 9 Kd = 0.8 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 12 Kd = 0.8 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.89 nM 9.05 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 0.89 nM 9.05 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.7 nM 8.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.8 nM 8.74 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 3.1 nM 8.51 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 3.1 nM 8.51 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 7.9 nM 8.1 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 13 Kd = 7.9 nM 8.1 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 10.0 nM 8.0 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 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