Compound Detail

CHEMBL4755996

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Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4755996
Phase	Preclinical
Structure Type	MOL
InChI Key	DJMMWIXOYIFBPE-UHFFFAOYSA-N
Parent Compound	CHEMBL4802920
Active Moiety	CHEMBL4802920

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.2

MW (Da)

First in Class Prodrug

Molecular Formula	C17H15Br2N3O2Se
MW	532.09

IC50 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	6.48	6.48	333.0	1
Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578	IC50	6.46	6.46	344.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	6.03	6.03	939.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase 1A1	IC50	=	333.0	nM	6.48	Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propiona...	31887569
Aldehyde dehydrogenase, dimeric NADP-preferring	IC50	=	344.0	nM	6.46	Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrob...	31887569
Aldehyde dehydrogenase, mitochondrial	IC50	=	939.0	nM	6.03	Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehy...	31887569

PubMed	DOI	Target Context	# Activities
31887569	10.1016/j.ejmech.2019.111962	Aldehyde dehydrogenase 1A1	1
31887569	10.1016/j.ejmech.2019.111962	Aldehyde dehydrogenase, mitochondrial	1
31887569	10.1016/j.ejmech.2019.111962	Aldehyde dehydrogenase, dimeric NADP-preferring	1

Data from ChEMBL 36 via Core Engine