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

CHEMBL2424832

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)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424832
Phase Preclinical
Structure Type MOL
InChI Key BZYJAFXEUBCXBJ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

646.0
MW (Da)
4.22
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10Br4N2O4S
MW 645.95
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

Ki 9 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.99 7.99 10.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.8 6.71 15.9 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.11 7.11 77.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.1 6.63 80.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.73 6.01 185.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.05 5.05 8839.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 10.2 nM 7.99 Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 min... 23965175
Carbonic anhydrase 9 Ki = 15.9 nM 7.8 Inhibition of human membrane bound carbonic anhydrase 9 preincubated for 15 mins... 23965175
Carbonic anhydrase 7 Ki = 77.0 nM 7.11 Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 1 Ki = 185.0 nM 6.73 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 2 Ki = 693.0 nM 6.16 Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... 28161252
Carbonic anhydrase 9 Ki = 2389.0 nM 5.62 Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... 28161252
Carbonic anhydrase 1 Ki = 5121.0 nM 5.29 Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... 28161252
Carbonic anhydrase 4 Ki = 8839.0 nM 5.05 Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... 28161252

Literature References

PubMed DOI Target Context # Activities
23965175 10.1016/j.bmc.2013.07.044 Unchecked 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 12 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 9 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 7 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 2 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 1 1
28161252 10.1016/j.bmc.2017.01.032 Carbonic anhydrase 1 1
28161252 10.1016/j.bmc.2017.01.032 Carbonic anhydrase 2 1
28161252 10.1016/j.bmc.2017.01.032 Carbonic anhydrase 4 1
28161252 10.1016/j.bmc.2017.01.032 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine