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

CHEMBL352535

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
Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352535
Phase Preclinical
Structure Type MOL
InChI Key HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Parent Compound CHEMBL1184499
Active Moiety CHEMBL1184499
13
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
1.79
ALogP
2
HBA
1
HBD
64.0
PSA (Ų)
0.88
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 C16H21ClN2O6S
MW 404.87
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

Ki 28 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.0 3
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.89 7.89 13.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.85 7.85 14.0 5
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.82 7.82 15.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 21.0 5
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.47 7.47 34.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.22 7.22 60.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.22 7.22 60.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.19 7.19 65.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.16 7.16 70.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.06 7.06 88.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.4 5.4 4000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 7.0 nM 8.15 Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 min... 23965175
Carbonic anhydrase 12 Ki = 7.0 nM 8.15 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184
Carbonic anhydrase 12 Ki = 7.0 nM 8.15 Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 14 Ki = 13.0 nM 7.89 Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibitory activity against human carbonic anhydrase IX 15012984
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of catalytic domain of human recombinant carbonic anhydrase IX 16134940
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of human membrane bound carbonic anhydrase 9 preincubated for 15 mins... 23965175
Carbonic anhydrase 9 Ki = 14.0 nM 7.85 Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydra... 24513184
Carbonic anhydrase 7 Ki = 15.0 nM 7.82 Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 7 Ki = 15.0 nM 7.82 Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 13 Ki = 21.0 nM 7.68 Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of cloned human carbonic anhydrase II 16134940
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibitory activity against human carbonic anhydrase II 15012984
Carbonic anhydrase 15 Ki = 34.0 nM 7.47 Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 4 Ki = 60.0 nM 7.22 Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes 15012984
Carbonic anhydrase 4 Ki = 60.0 nM 7.22 Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-fl... 20605094

Literature References

PubMed DOI Target Context # Activities
24513184 10.1016/j.bmc.2014.01.031 Unchecked 2
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5A, mitochondrial 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 1 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 15 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 14 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 13 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 12 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 9 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 7 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 6 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5B, mitochondrial 1
15012984 10.1016/j.bmcl.2003.12.029 Carbonic anhydrase 1 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 4 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 3 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 2 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 1 1
16134940 10.1021/jm050333c Carbonic anhydrase 9 1
16134940 10.1021/jm050333c Carbonic anhydrase 2 1
15012984 10.1016/j.bmcl.2003.12.029 Carbonic anhydrase 9 1
15012984 10.1016/j.bmcl.2003.12.029 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine