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

CHEMBL2010989

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
Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010989
Phase Preclinical
Structure Type MOL
InChI Key KUJUNUXUVLQKLK-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

464.0
MW (Da)
2.94
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O4S2
MW 463.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.96

Activity Summary

Kd 14 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 7.48 7.42 33.0 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.38 7.1767 42.0 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 6.85 6.6433 140.0 3
Carbonic anhydrase 6
CHEMBL3025
 Kd 6.54 6.54 290.0 1
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.53 6.53 294.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 6.35 6.2833 450.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 33.0 nM 7.48 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 2 Kd = 33.3 nM 7.48 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 42.0 nM 7.38 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 13 Kd = 42.0 nM 7.38 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 2 Kd = 50.0 nM 7.3 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 7 Kd = 140.0 nM 6.85 Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 143.0 nM 6.84 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 170.0 nM 6.77 Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titrat... 22440859
Carbonic anhydrase 6 Kd = 290.0 nM 6.54 Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... 24103428
Carbonic anhydrase 12 Kd = 294.0 nM 6.53 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428
Carbonic anhydrase 1 Kd = 450.0 nM 6.35 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 455.0 nM 6.34 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 7 Kd = 570.0 nM 6.24 Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titrati... 22440859
Carbonic anhydrase 1 Kd = 690.0 nM 6.16 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859

Literature References

PubMed DOI Target Context # Activities
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 13 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 7 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 2 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 1 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 13 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 12 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 7 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 6 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 2 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine