Compound Detail

CHEMBL275563

ISOVANILLIN

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COc1ccc(C=O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275563
Name	ISOVANILLIN
Phase	Preclinical
Structure Type	MOL
InChI Key	JVTZFYYHCGSXJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

152.2

MW (Da)

1.21

ALogP

HBA

HBD

46.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde oxidase CHEMBL3257	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde oxidase	IC50	=	15000.0	nM	4.82	Inhibition of human aldehyde oxidase	20853847

PubMed	DOI	Target Context	# Activities
26986086	10.1016/j.ejmech.2016.03.008	Unchecked	8
3599019	10.1021/jm00390a002	No relevant target	6
17258462	10.1016/j.bmc.2006.12.038	Unchecked	2
7069704	10.1021/jm00345a012	Catechol O-methyltransferase	1
3598597	10.1021/np50049a006	Artemia salina	1
12444671	10.1021/np0200764	No relevant target	1
12444671	10.1021/np0200764	Xanthine dehydrogenase/oxidase	1
20853847	10.1021/jm100888d	Aldehyde oxidase	1
26986086	10.1016/j.ejmech.2016.03.008	No relevant target	1
28197313	10.1021/acsmedchemlett.6b00417	Myeloperoxidase	1
29254897	10.1016/j.bmc.2017.12.011	Tyrosinase	1
32652434	10.1016/j.ejmech.2020.112480	Tyrosinase	1
37482020	10.1016/j.ejmech.2023.115655	Mushroom tyrosinase	1

Data from ChEMBL 36 via Core Engine