Compound Detail

CHEMBL4847114

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CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847114
Phase	Preclinical
Structure Type	MOL
InChI Key	GAWAWTVKYACVDV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.01

ALogP

HBA

HBD

61.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinal dehydrogenase 2 CHEMBL3112384	IC50	7.19	7.19	65.0	1
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	6.96	6.96	109.0	1
Retinaldehyde dehydrogenase 3 CHEMBL3579	IC50	6.96	6.96	109.0	1

Parameter	Value	Units	Species
AUC	7887.75	ng.hr.mL-1	Mus musculus
Cmax	7900.0	nM	Mus musculus
T1/2	0.7833	hr	Mus musculus
T1/2	2.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinal dehydrogenase 2	IC50	=	65.0	nM	7.19	Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ...	33341649
Aldehyde dehydrogenase 1A1	IC50	=	109.0	nM	6.96	Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ...	33341649
Retinaldehyde dehydrogenase 3	IC50	=	109.0	nM	6.96	Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ...	33341649

PubMed	DOI	Target Context	# Activities
33341649	10.1016/j.ejmech.2020.113060	Aldehyde dehydrogenase 1A1	4
33341649	10.1016/j.ejmech.2020.113060	ADMET	4
33341649	10.1016/j.ejmech.2020.113060	Retinaldehyde dehydrogenase 3	3
33341649	10.1016/j.ejmech.2020.113060	No relevant target	1
33341649	10.1016/j.ejmech.2020.113060	Retinal dehydrogenase 2	1
33341649	10.1016/j.ejmech.2020.113060	SK-OV-3	1

Data from ChEMBL 36 via Core Engine