Compound Detail

CHEMBL2022924

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C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022924
Phase	Preclinical
Structure Type	MOL
InChI Key	NHTIOXWTVFQGNA-UHFFFAOYSA-N
Parent Compound	CHEMBL1929418
Active Moiety	CHEMBL1929418

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.82

ALogP

HBA

HBD

17.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	7.2	7.2	63.0	1
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	63.0	nM	7.2	Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenyleth...	22503231
Amine oxidase [flavin-containing] A	IC50	=	100.0	nM	7.0	Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydrox...	22503231

PubMed	DOI	Target Context	# Activities
22503231	10.1016/j.ejmech.2012.03.022	Unchecked	2
22503231	10.1016/j.ejmech.2012.03.022	Acetylcholinesterase	1
22503231	10.1016/j.ejmech.2012.03.022	Butyrylcholinesterase	1
22503231	10.1016/j.ejmech.2012.03.022	Amine oxidase [flavin-containing] A	1
22503231	10.1016/j.ejmech.2012.03.022	Amine oxidase [flavin-containing] B	1
-	10.6019/CHEMBL4513135	Candida albicans	1
-	10.6019/CHEMBL4513135	Cryptococcus neoformans	1
-	10.6019/CHEMBL4513135	Escherichia coli	1
-	10.6019/CHEMBL4513135	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4513135	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4513135	Acinetobacter baumannii	1
-	10.6019/CHEMBL4513135	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine