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Compound Detail

CHEMBL3542340

ISOSILYBIN B
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COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3542340
Name ISOSILYBIN B
Phase Preclinical
Structure Type MOL
InChI Key FDQAOULAVFHKBX-WAABAYLZSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
2.36
ALogP
10
HBA
5
HBD
155.1
PSA (Ų)
0.37
QED
0
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 C25H22O10
MW 482.44
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.96

Activity Summary

IC50 4 meas. best 5.31
Ki 4 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 Ki 5.38 5.1475 4200.0 4
Tyrosinase
CHEMBL3318
 IC50 5.31 5.005 4900.0 2
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 2.415 10'6L/mol Agaricus bisporus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase Ki = 4200.0 nM 5.38 Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed ... 30871862
Tyrosinase Ki = 4300.0 nM 5.37 Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibiti... 30871862
Tyrosinase IC50 = 4900.0 nM 5.31 Inhibition of monophenolase activity of mushroom tyrosinase assessed as reductio... 30871862
Unchecked IC50 = 6100.0 nM 5.21 Inhibition of theophylline-stimulated melanogenesis in mouse B16-4A5 cells after... 20189399
Tyrosinase Ki = 11600.0 nM 4.94 Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as... 30871862
Tyrosinase Ki = 12700.0 nM 4.9 Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition... 30871862
Tyrosinase IC50 = 19800.0 nM 4.7 Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction ... 30871862
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Cytotoxicity against human Huh7.5.1 cells after 72 hrs 23673225

Literature References

PubMed DOI Target Context # Activities
20189399 10.1016/j.bmc.2010.01.046 Unchecked 17
30871862 10.1016/j.bmc.2019.03.013 Tyrosinase 12
20189399 10.1016/j.bmc.2010.01.046 Tyrosinase 6
20189399 10.1016/j.bmc.2010.01.046 ADMET 1
23673225 10.1016/j.bmc.2013.04.017 Cytochrome P450 3A4/3A5 1
23673225 10.1016/j.bmc.2013.04.017 Cytochrome P450 2C9 1
23673225 10.1016/j.bmc.2013.04.017 Hepatitis C virus 1
23673225 10.1016/j.bmc.2013.04.017 NON-PROTEIN TARGET 1
24597776 10.1021/np400943b Peroxisome proliferator-activated receptor gamma 1
23401473 10.1124/dmd.112.048272 Solute carrier organic anion transporter family member 1B1 1
23401473 10.1124/dmd.112.048272 Solute carrier organic anion transporter family member 1B3 1
23401473 10.1124/dmd.112.048272 Solute carrier organic anion transporter family member 2B1 1

Data from ChEMBL 36 via Core Engine