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Compound Detail

CHEMBL4176828

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NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176828
Phase Preclinical
Structure Type MOL
InChI Key MDLHQNNKYAWRKZ-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

375.9
MW (Da)
1.45
ALogP
5
HBA
4
HBD
121.5
PSA (Ų)
0.60
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 C15H22ClN3O4S
MW 375.88
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.50

Activity Summary

Kd 20 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.96 9.33 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.72 9.17 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.43 7.905 0.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.55 1.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.59 7.035 2.6 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.22 6.35 6.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.58 6.21 26.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.3 5.8 50.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.18 5.74 66.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.011 nM 10.96 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 12 Kd = 0.019 nM 10.72 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 2 Kd = 0.37 nM 9.43 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 2.6 nM 8.59 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 6.0 nM 8.22 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 12 Kd = 24.0 nM 7.62 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 1 Kd = 26.0 nM 7.58 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 50.0 nM 7.3 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 66.0 nM 7.18 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 3 Kd = 240.0 nM 6.62 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 2 Kd = 417.0 nM 6.38 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 667.0 nM 6.18 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 3330.0 nM 5.48 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 1 Kd = 14300.0 nM 4.84 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 6 Kd = 33300.0 nM 4.48 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 50000.0 nM 4.3 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 50000.0 nM 4.3 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 No relevant target 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 1
30006175 10.1016/j.ejmech.2018.06.059 Unchecked 1

Data from ChEMBL 36 via Core Engine