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Compound Detail

CHEMBL233375

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COc1ccc(/C=C2\SC(=O)NC2=O)cc1O

Basic Information

ChEMBL ID CHEMBL233375
Phase Preclinical
Structure Type MOL
InChI Key MHRJJGJJVMGLRQ-UITAMQMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.72
ALogP
5
HBA
2
HBD
75.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9NO4S
MW 251.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
IC50 5.01 5.01 9870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 9870.0 nM 5.01 Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate after 3... 22301213

Literature References

PubMed DOI Target Context # Activities
22301213 10.1016/j.ejmech.2012.01.019 Tyrosinase 7
22301213 10.1016/j.ejmech.2012.01.019 B16 2
17512196 10.1016/j.bmcl.2007.04.109 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine