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Compound Detail

CHEMBL182659

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Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182659
Phase Preclinical
Structure Type MOL
InChI Key VLVCWODDMDGANW-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.80
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.91
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 C13H13NO2S
MW 247.32
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.66

Activity Summary

IC50 4 meas. best 7.05
Ki 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 Ki 7.16 7.16 70.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 7.05 7.05 90.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 IC50 6.75 6.75 180.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.4 6.4 395.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.38 6.38 419.0 1
Carbonic anhydrase 12
CHEMBL3242
 IC50 5.07 5.07 8442.0 1
Intestinal-type alkaline phosphatase
CHEMBL5695
 IC50 5.04 5.04 9150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme Ki = 70.0 nM 7.16 Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... 25865133
Carbonic anhydrase 9 IC50 = 90.0 nM 7.05 Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay 24948563
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 180.0 nM 6.75 Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... 25865133
Carbonic anhydrase 2 Ki = 395.0 nM 6.4 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22705188
Carbonic anhydrase 1 Ki = 419.0 nM 6.38 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22705188
Carbonic anhydrase 12 IC50 = 8442.0 nM 5.07 Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay 24948563
Intestinal-type alkaline phosphatase IC50 = 9150.0 nM 5.04 Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminesce... 25865133

Literature References

PubMed DOI Target Context # Activities
22705188 10.1016/j.bmc.2012.05.037 Unchecked 4
25147607 10.1021/ml500211c Unchecked 2
18316193 10.1016/j.bmc.2008.02.031 LNCaP 2
25865133 10.1016/j.bmc.2015.03.054 Alkaline phosphatase, tissue-nonspecific isozyme 2
25147607 10.1021/ml500211c Plasmodium falciparum 2
24948563 10.1016/j.bmcl.2014.05.086 Carbonic anhydrase 1 2
24948563 10.1016/j.bmcl.2014.05.086 Carbonic anhydrase 2 2
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 9 1
25865133 10.1016/j.bmc.2015.03.054 Carbonic anhydrase 2 1
24948563 10.1016/j.bmcl.2014.05.086 Carbonic anhydrase 12 1
24948563 10.1016/j.bmcl.2014.05.086 Unchecked 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 1 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 2 1
15582440 10.1016/j.bmcl.2004.10.032 No relevant target 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 12 1
12596866 10.1271/bbb.66.2677 Globisporangium ultimum 1
12596866 10.1271/bbb.66.2677 Phytophthora capsici 1
12596866 10.1271/bbb.66.2677 Rhizoctonia solani 1
12596866 10.1271/bbb.66.2677 Botrytis cinerea 1
18316193 10.1016/j.bmc.2008.02.031 PC-3 1

Data from ChEMBL 36 via Core Engine