Compound Detail

CHEMBL112437

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O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCBr)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112437
Phase	Preclinical
Structure Type	MOL
InChI Key	GSUQEVUSISXFAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.3

MW (Da)

5.50

ALogP

HBA

HBD

59.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	6.52	6.52	300.0	2
Monoamine oxidase CHEMBL2095205	IC50	5.7	5.7	2000.0	2

Parameter	Value	Units	Species
AUC	62.0	nM hr ml	-
Tmax	2.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase, mitochondrial	IC50	=	300.0	nM	6.52	Inhibition of Hamster Liver mitochondrial ALDH-2	11063613
Aldehyde dehydrogenase, mitochondrial	IC50	=	300.0	nM	6.52	Inhibition of hamster liver aldehyde dehydrogenase ALDH-2	11563931
Monoamine oxidase	IC50	=	2000.0	nM	5.7	Inhibition of Hamster Liver mitochondrial Monoamine oxidase.	11063613
Monoamine oxidase	IC50	=	2000.0	nM	5.7	Inhibition of hamster liver mitochondrial monoamine oxidase MAO	11563931

PubMed	DOI	Target Context	# Activities
11063613	10.1021/jm990614i	Monoamine oxidase	5
11063613	10.1021/jm990614i	Aldehyde dehydrogenase, mitochondrial	5
11063613	10.1021/jm990614i	ADMET	2
11063613	10.1021/jm990614i	Syrian golden hamster	1
11563931	10.1021/jm0101390	Aldehyde dehydrogenase, mitochondrial	1
11563931	10.1021/jm0101390	Monoamine oxidase	1

Data from ChEMBL 36 via Core Engine