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

CHEMBL306195

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
Nc1c(Br)cc(S(N)(=O)=O)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306195
Phase Preclinical
Structure Type MOL
InChI Key DLXJPWSYRLLYSV-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

330.0
MW (Da)
1.44
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6Br2N2O2S
MW 330.00
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.20

Activity Summary

Ki 16 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.22 6.0375 60.0 4
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.17 7.17 68.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.14 7.14 73.0 4
Carbonic anhydrase 4
CHEMBL281
 Ki 6.76 6.76 175.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.01 6.01 965.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.01 5.01 9650.0 4
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 60.0 nM 7.22 Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3 21251841
Carbonic anhydrase 9 Ki = 68.0 nM 7.17 Inhibition constant determined against catalytic domain of human cloned carbonic... 12747790
Carbonic anhydrase 2 Ki = 73.0 nM 7.14 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 2 Ki = 73.0 nM 7.14 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 2 Ki = 73.0 nM 7.14 Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 2 Ki = 73.0 nM 7.14 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... 12747790
Unchecked Ki = 243.0 nM 6.61 Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3 21251841
Astrosclerin-3 Ki = 965.0 nM 6.01 Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Esche... 22285172
Unchecked Ki = 6810.0 nM 5.17 Inhibition of Salmonella Typhimurium recombinant carbonic anhydrase 2 at pH 8.3 ... 21757360
Unchecked Ki = 7060.0 nM 5.15 Inhibition of Salmonella Typhimurium recombinant carbonic anhydrase 1 at pH 8.3 ... 21757360
Carbonic anhydrase 1 Ki = 9650.0 nM 5.01 Inhibition constant determined against human cloned carbonic anhydrase I 12747790
Carbonic anhydrase 1 Ki = 9650.0 nM 5.01 Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 1 Ki = 9650.0 nM 5.01 Inhibition of human recombinant carbonic anhydrase 1 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 1 Ki = 9650.0 nM 5.01 Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 3 Ki = 10700.0 nM 4.97 Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow k... 17826101

Literature References

PubMed DOI Target Context # Activities
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
12747790 10.1021/jm021123s Carbonic anhydrase 1 1
12747790 10.1021/jm021123s Carbonic anhydrase 2 1
12747790 10.1021/jm021123s Carbonic anhydrase 4 1
12747790 10.1021/jm021123s Carbonic anhydrase 9 1
17826101 10.1016/j.bmc.2007.08.037 Carbonic anhydrase 3 1
20158185 10.1021/jm901855h Carbonic anhydrase 1
21251841 10.1016/j.bmc.2010.12.048 Carbonic anhydrase 1 1
21251841 10.1016/j.bmc.2010.12.048 Carbonic anhydrase 2 1
21757360 10.1016/j.bmc.2011.06.038 Carbonic anhydrase 1 1
21757360 10.1016/j.bmc.2011.06.038 Carbonic anhydrase 2 1
22285172 10.1016/j.bmc.2012.01.007 Astrosclerin-3 1
22285172 10.1016/j.bmc.2012.01.007 Carbonic anhydrase 1 1
22285172 10.1016/j.bmc.2012.01.007 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine