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Compound Detail

CHEMBL4160627

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NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160627
Phase Preclinical
Structure Type MOL
InChI Key IBXZMQXWKGWYDC-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

360.9
MW (Da)
3.21
ALogP
4
HBA
3
HBD
109.5
PSA (Ų)
0.76
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 C15H21ClN2O4S
MW 360.86
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

Kd 22 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.72 8.755 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.11 8.205 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.51 7.605 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.48 7.76 0.3 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.42 7.45 0.4 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.39 7.675 0.4 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.35 7.47 0.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.0 7.09 1.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.55 6.33 2.8 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.72 7.72 19.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.019 nM 10.72 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 0.077 nM 10.11 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 0.31 nM 9.51 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 13 Kd = 0.33 nM 9.48 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 4 Kd = 0.38 nM 9.42 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 1 Kd = 0.41 nM 9.39 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 2 Kd = 0.45 nM 9.35 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 7 Kd = 1.0 nM 9.0 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 2.8 nM 8.55 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 3 Kd = 19.0 nM 7.72 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 40.0 nM 7.4 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 164.0 nM 6.79 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 500.0 nM 6.3 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 909.0 nM 6.04 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 1 Kd = 1110.0 nM 5.96 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 12 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 2 Kd = 2560.0 nM 5.59 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 4 Kd = 3330.0 nM 5.48 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 7 Kd = 6670.0 nM 5.18 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 77500.0 nM 4.11 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 4 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 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2

Data from ChEMBL 36 via Core Engine