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Compound Detail

CHEMBL1643290

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NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643290
Phase Preclinical
Structure Type MOL
InChI Key ALCSZUCTAIXDEP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.25
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.63
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 C20H19N3O3S
MW 381.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

Ki 8 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.23 7.23 58.8 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.19 7.19 64.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.08 7.08 83.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.43 5.43 3725.0 2
Unchecked
CHEMBL612545
 Ki 5.4 5.4 3970.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.36 5.36 4330.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.2 5.2 6380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 58.8 nM 7.23 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 12 Ki = 64.5 nM 7.19 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Carbonic anhydrase 1 Ki = 83.0 nM 7.08 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 2 Ki = 3725.0 nM 5.43 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 3725.0 nM 5.43 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Unchecked Ki = 3970.0 nM 5.4 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Beta-carbonic anhydrase 1 Ki = 4330.0 nM 5.36 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 6380.0 nM 5.2 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 HEK293 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 1
21361354 10.1021/jm101541x Carbonic anhydrase 12 1
21361354 10.1021/jm101541x Carbonic anhydrase 9 1
21361354 10.1021/jm101541x Carbonic anhydrase 2 1
21361354 10.1021/jm101541x Carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21145236 10.1016/j.bmcl.2010.11.064 Beta-carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 1

Data from ChEMBL 36 via Core Engine