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Compound Detail

CHEMBL2230263

ARACHIDIN-2
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CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2230263
Name ARACHIDIN-2
Phase Preclinical
Structure Type MOL
InChI Key WWFOQQIWOKJBSJ-SNAWJCMRSA-N
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.48
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.58
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 C19H20O3
MW 296.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.41

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.44 5.44 3620.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.95 4.95 11250.0 1
No relevant target
CHEMBL2362975
 IC50 4.13 4.13 73320.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 10.0 uM Homo sapiens
Ke 10.0 uM Homo sapiens
Ke 10.0 uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 3620.0 nM 5.44 Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substr... 30529634
Amine oxidase [flavin-containing] A IC50 = 11250.0 nM 4.95 Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substr... 30529634
No relevant target IC50 = 73320.0 nM 4.13 Antioxidant activity assessed as inhibition of DPPH free radical after 30 mins b... 30529634

Literature References

PubMed DOI Target Context # Activities
30529634 10.1016/j.ejmech.2018.11.040 No relevant target 3
21314127 10.1021/jf104742n Botrytis cinerea 2
21314127 10.1021/jf104742n Phomopsis obscurans 2
21314127 10.1021/jf104742n No relevant target 1
24456556 10.1021/np4009046 Mu-type opioid receptor 1
24456556 10.1021/np4009046 Delta-type opioid receptor 1
24456556 10.1021/np4009046 Kappa-type opioid receptor 1
30529634 10.1016/j.ejmech.2018.11.040 Amine oxidase [flavin-containing] A 1
30529634 10.1016/j.ejmech.2018.11.040 Amine oxidase [flavin-containing] B 1
30529634 10.1016/j.ejmech.2018.11.040 Unchecked 1

Data from ChEMBL 36 via Core Engine