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Compound Detail

CHEMBL4076992

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COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076992
Phase Preclinical
Structure Type MOL
InChI Key SFNRHEPTJDJBPD-FATZIPQQSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
3.21
ALogP
10
HBA
6
HBD
170.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H20O10
MW 480.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 2.03

Activity Summary

IC50 4 meas. best 5.31
Ki 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 Ki 5.34 4.88 4600.0 4
No relevant target
CHEMBL2362975
 IC50 5.31 5.31 4880.0 1
Liver
CHEMBL613642
 IC50 5.26 5.26 5450.0 1
Tyrosinase
CHEMBL3318
 IC50 5.12 4.785 7600.0 2

Pharmacokinetic Data

Parameter Value Units Species
KA 2.246 10'6L/mol Agaricus bisporus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase Ki = 4600.0 nM 5.34 Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibiti... 30871862
Tyrosinase Ki = 4700.0 nM 5.33 Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed ... 30871862
No relevant target IC50 = 4880.0 nM 5.31 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins 28006905
Liver IC50 = 5450.0 nM 5.26 Antioxidant activity against tert-butyl hydroperoxide-induced lipoperoxidation i... 28006905
Tyrosinase IC50 = 7600.0 nM 5.12 Inhibition of monophenolase activity of mushroom tyrosinase assessed as reductio... 30871862
Tyrosinase IC50 = 35900.0 nM 4.45 Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction ... 30871862
Tyrosinase Ki = 36700.0 nM 4.43 Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as... 30871862
Tyrosinase Ki = 38300.0 nM 4.42 Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition... 30871862

Literature References

PubMed DOI Target Context # Activities
30871862 10.1016/j.bmc.2019.03.013 Tyrosinase 12
28006905 10.1021/acs.jnatprod.6b00750 No relevant target 4
28006905 10.1021/acs.jnatprod.6b00750 BJ 1
28006905 10.1021/acs.jnatprod.6b00750 Liver 1
28006905 10.1021/acs.jnatprod.6b00750 TERT-RPE1 1
28006905 10.1021/acs.jnatprod.6b00750 PC-3 1
28006905 10.1021/acs.jnatprod.6b00750 HepG2 1
28006905 10.1021/acs.jnatprod.6b00750 K562 1
28006905 10.1021/acs.jnatprod.6b00750 HL-60 1
28006905 10.1021/acs.jnatprod.6b00750 MDA-MB-231 1
28006905 10.1021/acs.jnatprod.6b00750 MCF7 1
28006905 10.1021/acs.jnatprod.6b00750 CAL-51 1
28006905 10.1021/acs.jnatprod.6b00750 Unchecked 1

Data from ChEMBL 36 via Core Engine