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Compound Detail

CHEMBL606453

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NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606453
Phase Preclinical
Structure Type MOL
InChI Key MALIONKMKPITBV-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
1.59
ALogP
4
HBA
3
HBD
109.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O4S
MW 368.84
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.10

Activity Summary

Ki 6 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.75 7.75 18.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.16 6.16 700.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.13 6.13 740.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.1 6.1 790.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 6.07 6.07 850.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.94 5.94 1160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 18.0 nM 7.75 Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stop... 21332115
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stop... 21332115
Carbonic anhydrase 2 Ki = 740.0 nM 6.13 Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase a... 21332115
Carbonic anhydrase Ki = 790.0 nM 6.1 Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after ... 21332115
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 850.0 nM 6.07 Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydr... 21332115
Beta-carbonic anhydrase 1 Ki = 1160.0 nM 5.94 Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydr... 21332115

Literature References

PubMed DOI Target Context # Activities
21332115 10.1021/jm1013242 Unchecked 8
19962903 10.1016/j.bmc.2009.11.021 Unchecked 4
21332115 10.1021/jm1013242 Carbonic anhydrase 2 2
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 5B, mitochondrial 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 5A, mitochondrial 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 2 1
19962903 10.1016/j.bmc.2009.11.021 Carbonic anhydrase 1 1
21332115 10.1021/jm1013242 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21332115 10.1021/jm1013242 Beta-carbonic anhydrase 1 1
21332115 10.1021/jm1013242 Carbonic anhydrase 1
21332115 10.1021/jm1013242 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine