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Compound Detail

CHEMBL2443188

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NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443188
Phase Preclinical
Structure Type MOL
InChI Key ZQEDEEFNLDNUEW-UHFFFAOYSA-N
8
Targets
36
Activities
1
Assay Types
6
PK Parameters
19
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
1.75
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10ClN3O3S2
MW 343.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.26

Activity Summary

Kd 36 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.0 8.73 0.1 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.96 8.59 0.1 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.77 8.4975 0.2 4
Carbonic anhydrase 1
CHEMBL4105955
 Kd 9.12 9.12 0.8 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.05 6.88 0.9 9
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.74 6.692 1.8 10
Carbonic anhydrase 1
CHEMBL261
 Kd 8.48 8.0167 3.3 3
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.9 10'8/M/s Homo sapiens
Ka 3.8 10'7/M/s Homo sapiens
Ka 2.6 10'7/M/s Homo sapiens
Ka 1.1 10'7/M/s Homo sapiens
Ka 4.2 10'8/M/s Homo sapiens
Ka 1.8 10'8/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.1 nM 10.0 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 2 Kd = 0.11 nM 9.96 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 13 Kd = 0.17 nM 9.77 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 1 Kd = 0.76 nM 9.12 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 0.89 nM 9.05 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 12 Kd = 1.8 nM 8.74 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 7 Kd = 2.0 nM 8.7 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 1 Kd = 3.3 nM 8.48 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 2 Kd = 3.3 nM 8.48 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 5.0 nM 8.3 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 5.6 nM 8.25 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 13 Kd = 6.4 nM 8.19 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 1 Kd = 10.0 nM 8.0 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 2 Kd = 11.1 nM 7.96 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 11.0 nM 7.96 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 7 Kd = 12.0 nM 7.92 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 13 Kd = 16.7 nM 7.78 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 1 Kd = 27.0 nM 7.57 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 9 Kd = 100.0 nM 7.0 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 9 Kd = 110.0 nM 6.96 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 9 16
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 16
24103428 10.1016/j.bmc.2013.09.029 Unchecked 5
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 4
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 1 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 3
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 1 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 2 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 6 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 7 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 12 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine