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Compound Detail

CHEMBL4857732

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COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857732
Phase Preclinical
Structure Type MOL
InChI Key MQGBXQMSTAKLMD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.48
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3S
MW 341.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 19.0 nM 7.72 Inhibition of mushroom tyrosinase using L-DOPA as substrate 34058664

Literature References

PubMed DOI Target Context # Activities
34058664 10.1016/j.bmc.2021.116222 B16-F10 2
34058664 10.1016/j.bmc.2021.116222 Tyrosinase 1

Data from ChEMBL 36 via Core Engine