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Compound Detail

CHEMBL4173533

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COC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173533
Phase Preclinical
Structure Type MOL
InChI Key IQVGUQCFJKNCOS-RIYZIHGNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
0.96
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O2S
MW 265.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 6.49 6.49 325.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 325.0 nM 6.49 Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in d... 28865277

Literature References

PubMed DOI Target Context # Activities
28865277 10.1016/j.ejmech.2017.08.033 Tyrosinase 1

Data from ChEMBL 36 via Core Engine