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Compound Detail

CHEMBL4162156

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COC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162156
Phase Preclinical
Structure Type MOL
InChI Key LNEOKWTUEMPACN-UDWIEESQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.46
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.36
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 C18H19N3O3S
MW 357.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 6.56 6.56 278.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 278.0 nM 6.56 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 HEK-293T 2
28865277 10.1016/j.ejmech.2017.08.033 Tyrosinase 1

Data from ChEMBL 36 via Core Engine