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Compound Detail

CHEMBL371723

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Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371723
Phase Preclinical
Structure Type MOL
InChI Key KDODYFOOJCIHGK-GIDUJCDVSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.40
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.48
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 C22H19NO4S
MW 393.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.76

Activity Summary

IC50 11 meas. best 6.01
Ki 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.24 6.24 580.0 1
Unchecked
CHEMBL612545
 IC50 6.01 5.045 980.0 2
B16
CHEMBL381
 IC50 4.98 4.98 10400.0 1
Tyrosinase
CHEMBL3318
 Ki 4.9 4.9 12600.0 1
Tyrosinase
CHEMBL3318
 IC50 4.63 4.63 23300.0 1
Potassium channel subfamily K member 10
CHEMBL3308951
 IC50 4.21 4.21 62000.0 1
Molecular identity unknown
CHEMBL612546
 IC50 4.09 4.09 82000.0 1
Alpha-amylase
CHEMBL4215
 IC50 4.06 4.06 87800.0 1
Tissue alpha-L-fucosidase
CHEMBL3545
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 580.0 nM 6.24 Inhibitory activity against baker's yeast alpha glucosidase 16202584
Unchecked IC50 = 980.0 nM 6.01 Inhibitory activity against baker's yeast alpha glucosidase 16202584
B16 IC50 = 10400.0 nM 4.98 Inhibition of alpha-MSH-induced melanin production in mouse B16 cells after 48 h... 20149498
Tyrosinase Ki = 12600.0 nM 4.9 Competitive inhibition of monophenolase activity of mushroom tyrosinase using as... 20149498
Tyrosinase IC50 = 23300.0 nM 4.63 Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine ... 20149498
Potassium channel subfamily K member 10 IC50 = 62000.0 nM 4.21 Inhibition of rat TREK2 channel -mediated current expressed in HEK293 at 60 mV h... 20570515
Molecular identity unknown IC50 = 82000.0 nM 4.09 Antifilarial activity against Brugia malayi microfilariae isolated from peritone... 27592395
Unchecked IC50 = 82670.0 nM 4.08 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... 31927314
Alpha-amylase IC50 = 87800.0 nM 4.06 Inhibitory activity against Bacillus licheniformis alpha amylase 16202584
Tissue alpha-L-fucosidase IC50 = 91000.0 nM 4.04 Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated f... 31927314

Literature References

PubMed DOI Target Context # Activities
20149498 10.1016/j.ejmech.2010.01.049 B16 12
20149498 10.1016/j.ejmech.2010.01.049 Tyrosinase 3
16202584 10.1016/j.bmcl.2005.08.087 Unchecked 2
20149498 10.1016/j.ejmech.2010.01.049 Cavia porcellus 2
27592395 10.1016/j.ejmech.2016.08.042 Molecular identity unknown 2
16202584 10.1016/j.bmcl.2005.08.087 Alpha-amylase 1
16202584 10.1016/j.bmcl.2005.08.087 Beta-amylase 1
20570515 10.1016/j.bmcl.2010.05.033 Potassium channel subfamily K member 10 1
27592395 10.1016/j.ejmech.2016.08.042 NON-PROTEIN TARGET 1
27592395 10.1016/j.ejmech.2016.08.042 Brugia malayi 1
31927314 10.1016/j.ejmech.2020.112034 Unchecked 1
31927314 10.1016/j.ejmech.2020.112034 Tissue alpha-L-fucosidase 1
31927314 10.1016/j.ejmech.2020.112034 Alpha-mannosidase 1

Data from ChEMBL 36 via Core Engine