Compound Detail

CHEMBL4865571

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Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4865571
Phase	Preclinical
Structure Type	MOL
InChI Key	NXBDRBOMJMIFCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

4.16

ALogP

HBA

HBD

39.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinaldehyde dehydrogenase 3 CHEMBL3579	IC50	6.22	6.22	600.0	1
Retinal dehydrogenase 2 CHEMBL3112384	IC50	6.09	6.09	810.0	1
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	6.03	6.03	930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinaldehyde dehydrogenase 3	IC50	=	600.0	nM	6.22	Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ...	33341649
Retinal dehydrogenase 2	IC50	=	810.0	nM	6.09	Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ...	33341649
Aldehyde dehydrogenase 1A1	IC50	=	930.0	nM	6.03	Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ...	33341649

PubMed	DOI	Target Context	# Activities
33341649	10.1016/j.ejmech.2020.113060	No relevant target	1
33341649	10.1016/j.ejmech.2020.113060	Aldehyde dehydrogenase 1A1	1
33341649	10.1016/j.ejmech.2020.113060	Retinal dehydrogenase 2	1
33341649	10.1016/j.ejmech.2020.113060	Retinaldehyde dehydrogenase 3	1

Data from ChEMBL 36 via Core Engine