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Compound Detail

CHEMBL87706

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O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87706
Phase Preclinical
Structure Type MOL
InChI Key ARHIHDVVUHVQCP-YVMONPNESA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

221.2
MW (Da)
1.72
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7NO3S
MW 221.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 7.7 5.8167 20.2 3
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5070.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.05 5.05 8990.0 1
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 IC50 5.0 5.0 10058.1 1
Tyrosinase
CHEMBL3318
 IC50 4.87 4.87 13360.0 1
PC-12
CHEMBL612556
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 20.2 nM 7.7 Inhibition of aldose reductase (unknown origin) -
Unchecked IC50 = 5070.0 nM 5.29 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Aldo-keto reductase family 1 member B1 IC50 = 8960.0 nM 5.05 Inhibition of aldose reductase 21129963
Glycogen synthase kinase-3 beta IC50 = 8990.0 nM 5.05 Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated f... 30078314
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 10058.1 nM 5.0 Inhibition Assay: Experimental was performed by measuring the formation of NADH ... -
Tyrosinase IC50 = 13360.0 nM 4.87 Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate after 3... 22301213
PC-12 IC50 = 20000.0 nM 4.7 Concentration required for 50% inhibition of cell proliferation in PC12 cells us... 15109648
Aldo-keto reductase family 1 member B1 IC50 = 20183.66 nM 4.7 Inhibition of aldose reductase (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
22301213 10.1016/j.ejmech.2012.01.019 Tyrosinase 7
15109648 10.1016/j.bmcl.2004.02.087 PC-12 3
22077389 10.1021/jm201243p Unchecked 3
22301213 10.1016/j.ejmech.2012.01.019 B16 2
- 10.1007/s00044-007-9061-4 Aldo-keto reductase family 1 member B1 2
30078314 10.1021/acs.jmedchem.8b00610 Glycogen synthase kinase-3 beta 2
15109648 10.1016/j.bmcl.2004.02.087 No relevant target 1
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
19904929 10.1021/jm901183d RAW264.7 1
21129963 10.1016/j.bmcl.2010.11.041 Aldo-keto reductase family 1 member B1 1
22077389 10.1021/jm201243p Prothrombin 1

Data from ChEMBL 36 via Core Engine