Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2443189

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443189
Phase Preclinical
Structure Type MOL
InChI Key BWAZRCOFUQSGBG-UHFFFAOYSA-N
8
Targets
22
Activities
1
Assay Types
5
PK Parameters
17
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.10
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 C12H11N3O3S2
MW 309.37
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.24

Activity Summary

Kd 22 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 8.96 6.8925 1.1 4
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.41 6.2925 3.9 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.4 6.6825 4.0 4
Carbonic anhydrase 1
CHEMBL4105955
 Kd 8.17 8.17 6.8 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 6.58 6.53 260.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.48 6.17 330.0 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 5.89 5.685 1300.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 9.5 10'8/M/s Homo sapiens
Ka 1.6 10'8/M/s Homo sapiens
Ka 1.3 10'7/M/s Homo sapiens
Ka 3.2 10'7/M/s Homo sapiens
Ka 3.6 10'8/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 1.1 nM 8.96 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 7 Kd = 3.9 nM 8.41 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 4.0 nM 8.4 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 1 Kd = 6.8 nM 8.17 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 260.0 nM 6.58 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 1 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 2 Kd = 430.0 nM 6.37 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 13 Kd = 500.0 nM 6.3 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 2 Kd = 520.0 nM 6.28 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 13 Kd = 710.0 nM 6.15 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 1 Kd = 769.0 nM 6.11 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 2 Kd = 1110.0 nM 5.96 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 1 Kd = 1200.0 nM 5.92 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 12 Kd = 1300.0 nM 5.89 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 13 Kd = 1330.0 nM 5.88 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 6 Kd = 1900.0 nM 5.72 Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... 24103428
Carbonic anhydrase 7 Kd = 2000.0 nM 5.7 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 7 Kd = 2200.0 nM 5.66 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 12 Kd = 3330.0 nM 5.48 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 4
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 9 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 4
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