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Compound Detail

CHEMBL1643291

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NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643291
Phase Preclinical
Structure Type MOL
InChI Key DXQKMYKLTXOZRT-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
2.74
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12BrN3O3S
MW 370.23
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.58

Activity Summary

Ki 10 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL6185
 Ki 8.27 8.27 5.4 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 8.12 8.12 7.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.1 8.1 7.9 1
Unchecked
CHEMBL612545
 Ki 7.74 7.545 18.2 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.16 7.16 69.3 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.06 7.06 87.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.89 5.89 1290.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.83 5.83 1465.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 5.4 nM 8.27 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Beta-carbonic anhydrase 1 Ki = 7.5 nM 8.12 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Carbonic anhydrase 12 Ki = 7.9 nM 8.1 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Unchecked Ki = 18.2 nM 7.74 Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... 23511020
Unchecked Ki = 45.0 nM 7.35 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Carbonic anhydrase 9 Ki = 69.3 nM 7.16 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 87.1 nM 7.06 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236
Carbonic anhydrase 2 Ki = 1290.0 nM 5.89 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 1290.0 nM 5.89 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 1 Ki = 1465.0 nM 5.83 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354

Literature References

PubMed DOI Target Context # Activities
23511020 10.1016/j.bmcl.2013.02.092 Unchecked 2
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 1
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 1
21145236 10.1016/j.bmcl.2010.11.064 Beta-carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21361354 10.1021/jm101541x Carbonic anhydrase 1 1
21361354 10.1021/jm101541x Carbonic anhydrase 2 1
21361354 10.1021/jm101541x Carbonic anhydrase 9 1
21361354 10.1021/jm101541x Carbonic anhydrase 12 1
23511020 10.1016/j.bmcl.2013.02.092 Carbonic anhydrase 1

Data from ChEMBL 36 via Core Engine