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Compound Detail

CHEMBL4174215

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C/C(=N\NC(N)=S)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174215
Phase Preclinical
Structure Type MOL
InChI Key JHESMDRAHQLJII-OQLLNIDSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
2.54
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.48
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 C13H19N3S
MW 249.38
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 960.0 nM 6.02 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