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Compound Detail

CHEMBL3746757

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CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746757
Phase Preclinical
Structure Type MOL
InChI Key LEFFXTVNSKTXIC-VIZOYTHASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.52
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.18

Activity Summary

IC50 1 meas. best 4.04
Ki 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 Ki 4.3 4.3 49700.0 1
Tyrosinase
CHEMBL3318
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase Ki = 49700.0 nM 4.3 Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-... 26706112
Tyrosinase IC50 = 92000.0 nM 4.04 Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as ... 26706112

Literature References

PubMed DOI Target Context # Activities
26706112 10.1016/j.bmc.2015.11.040 Tyrosinase 5

Data from ChEMBL 36 via Core Engine