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Compound Detail

CHEMBL4172366

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C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)C(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172366
Phase Preclinical
Structure Type MOL
InChI Key LEOHLKOVZKUZPM-FYJGNVAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
3.47
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O2S
MW 355.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 5.7 5.7 1992.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 1992.0 nM 5.7 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