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Compound Detail

CHEMBL1643302

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NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643302
Phase Preclinical
Structure Type MOL
InChI Key CRQQPSLXCGIHPH-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.77
ALogP
4
HBA
3
HBD
110.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O4S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

Ki 8 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.47 8.47 3.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.1 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.16 7.16 69.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.07 7.07 85.0 2
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.25 6.25 560.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.22 6.22 604.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 6.09 6.09 818.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.4 nM 8.47 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Carbonic anhydrase 12 Ki = 7.1 nM 8.15 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Carbonic anhydrase 9 Ki = 69.1 nM 7.16 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 2 Ki = 85.0 nM 7.07 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 85.0 nM 7.07 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Beta-carbonic anhydrase 1 Ki = 560.0 nM 6.25 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Carbonic anhydrase 1 Ki = 604.0 nM 6.22 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 818.0 nM 6.09 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236

Literature References

PubMed DOI Target Context # Activities
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 4
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 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

Data from ChEMBL 36 via Core Engine