Compound Detail

CHEMBL460434

AVRAINVILLEOL

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OCc1cc(Br)c(O)c(O)c1Cc1ccc(O)c(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460434
Name	AVRAINVILLEOL
Phase	Preclinical
Structure Type	MOL
InChI Key	JAJYCHVUMIGCEE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.1

MW (Da)

3.41

ALogP

HBA

HBD

80.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.21	5.21	6100.0	1
Unchecked CHEMBL612545	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	6100.0	nM	5.21	Antioxidant activity against TPA-induced ROS production in human HL60 cells by 2...	12762791
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of human recombinant IMPDH assessed as NADH formation by spectrophoto...	7964790

PubMed	DOI	Target Context	# Activities
3668556	10.1021/np50051a005	Bacillus subtilis	3
3668556	10.1021/np50051a005	Staphylococcus aureus	3
3668556	10.1021/np50051a005	Carassius auratus	1
3668556	10.1021/np50051a005	Pseudomonas aeruginosa	1
3668556	10.1021/np50051a005	Escherichia coli	1
3668556	10.1021/np50051a005	Serratia marcescens	1
3668556	10.1021/np50051a005	Candida albicans	1
3668556	10.1021/np50051a005	KB	1
7964790	10.1021/np50109a011	Unchecked	1
12762791	10.1021/np0204038	HL-60	1
12762791	10.1021/np0204038	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine