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Compound Detail

CHEMBL287556

KOJIC ACID
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O=c1cc(CO)occ1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287556
Name KOJIC ACID
Phase Preclinical
Structure Type MOL
InChI Key BEJNERDRQOWKJM-UHFFFAOYSA-N

Known Names

5-Hydroxy-2-(hydroxymethyl)-4-pyrone
14
Targets
234
Activities
3
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

142.1
MW (Da)
-0.16
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6O4
MW 142.11
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 1.51

Activity Summary

IC50 212 meas. best 9.0
Ki 21 meas. best 5.37
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mushroom tyrosinase
CHEMBL6066154
 IC50 9.0 4.78 1.0 38
Molecular identity unknown
CHEMBL612546
 IC50 5.84 5.175 1460.0 2
D-amino-acid oxidase
CHEMBL5485
 IC50 5.7 5.7 2000.0 1
Mushroom tyrosinase
CHEMBL6066154
 Ki 5.37 5.37 4300.0 2
Tyrosinase
CHEMBL3318
 Ki 5.35 4.8033 4430.0 9
Unchecked
CHEMBL612545
 IC50 5.21 4.7533 6200.0 3
Tyrosinase
CHEMBL1973
 IC50 5.13 4.692 7400.0 10
Tyrosinase
CHEMBL3318
 IC50 5.13 4.6311 7400.0 96
Polymerase acidic protein
CHEMBL1169598
 IC50 4.91 4.905 12300.0 2
Polyphenol oxidase 1
CHEMBL3988582
 IC50 4.82 4.68 15000.0 2
B16
CHEMBL381
 IC50 4.8 4.2986 15800.0 7
D-amino-acid oxidase
CHEMBL6172
 Ki 4.68 4.68 21000.0 1
Tyrosinase
CHEMBL4295634
 IC50 4.28 4.28 52000.0 1
Tyrosinase
CHEMBL5346
 IC50 4.21 4.13 61000.0 2
B16-F10
CHEMBL612656
 IC50 4.07 4.07 84540.0 1
RAW264.7
CHEMBL612557
 IC50 4.05 4.05 89410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mushroom tyrosinase IC50 = 1.0 nM 9.0 Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 ... 37482020
Molecular identity unknown IC50 = 1460.0 nM 5.84 Depigmenting activity in mouse Melan-a cells assessed as melanin production 22330633
D-amino-acid oxidase IC50 = 2000.0 nM 5.7 Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as... 23683589
Mushroom tyrosinase Ki = 4300.0 nM 5.37 Competitive inhibition of White button mushroom tyrosinase using L-DOPA as subst... 32787103
Mushroom tyrosinase Ki = 4300.0 nM 5.37 Inhibition of mushroom tyrosinase assessed as inhibition constant 36462443
Tyrosinase Ki = 4430.0 nM 5.35 Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as inhibiti... 34365131
Mushroom tyrosinase IC50 = 4930.0 nM 5.31 Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for... 28268138
Mushroom tyrosinase IC50 = 5620.0 nM 5.25 Inhibition of mushroom tyrosinase preincubated for 15 mins followed by L-DOPA ad... 36095944
Mushroom tyrosinase IC50 = 6000.0 nM 5.22 Inhibition of mushroom tyrosinase 32787103
Mushroom tyrosinase IC50 = 6040.0 nM 5.22 Inhibition of mushroom tyrosinase preincubated for 5 mins followed by addition o... 28433680
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of tyrosinase 20615711
Tyrosinase IC50 = 7400.0 nM 5.13 Inhibition of Tyrosinase 21334791
Tyrosinase IC50 = 7400.0 nM 5.13 Inhibition of mushroom tyrosinase 18782667
Tyrosinase IC50 = 8330.0 nM 5.08 Inhibition of mushroom tyrosinase after 10 mins by L-DOPA oxidation assay 20813526
Tyrosinase Ki = 8890.0 nM 5.05 Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA o... 25782744
Tyrosinase IC50 = 9180.0 nM 5.04 Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-D... 20493688
Tyrosinase IC50 = 9150.0 nM 5.04 Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachro... 24332496
Tyrosinase IC50 = 9150.0 nM 5.04 Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as ... 26386819
Mushroom tyrosinase IC50 = 9280.0 nM 5.03 Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 min... 37482020
Mushroom tyrosinase IC50 = 9300.0 nM 5.03 Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 20 ... 33640246

Literature References

PubMed DOI Target Context # Activities
29042224 10.1016/j.bmc.2017.09.021 Danio rerio 87
29042224 10.1016/j.bmc.2017.09.021 Tyrosinase 16
24972725 10.1016/j.bmc.2014.05.073 Tyrosinase 12
31272835 10.1016/j.bmc.2019.06.041 Tyrosinase 11
27756508 10.1016/j.bmc.2016.10.001 Mushroom tyrosinase 10
30871862 10.1016/j.bmc.2019.03.013 Tyrosinase 10
34365131 10.1016/j.ejmech.2021.113744 Tyrosinase 9
33242700 10.1016/j.bmc.2020.115873 Tyrosinase 9
29042224 10.1016/j.bmc.2017.09.021 Melanocyte 8
23743286 10.1016/j.bmcl.2013.05.029 Tyrosinase 7
20189399 10.1016/j.bmc.2010.01.046 Tyrosinase 7
19615910 10.1016/j.bmc.2009.06.057 Tyrosinase 6
36462443 10.1016/j.ejmech.2022.114972 Tyrosinase 6
29763564 10.1021/acs.jmedchem.7b00967 Tyrosinase 5
34628235 10.1016/j.ejmech.2021.113850 Danio rerio 5
27185329 10.1016/j.bmcl.2016.05.006 No relevant target 5
- 10.1039/C0MD00234H Tyrosinase 5
19700313 10.1016/j.bmcl.2009.08.041 Tyrosinase 5
- 10.1007/s00044-012-0094-y HeLa 5
21397499 10.1016/j.bmcl.2011.02.064 Tyrosinase 5

Data from ChEMBL 36 via Core Engine