Compound Detail

CHEMBL4202537

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CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4202537
Phase	Preclinical
Structure Type	MOL
InChI Key	ACSXYVBEJQOTGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

3.68

ALogP

HBA

HBD

70.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	7.68	6.87	21.0	2
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	5.3	5.3	5000.0	1
Retinaldehyde dehydrogenase 3 CHEMBL3579	IC50	5.3	5.3	5000.0	1

Parameter	Value	Units	Species
T1/2	0.06667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase 1A1	IC50	=	21.0	nM	7.68	Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre...	29767973
Aldehyde dehydrogenase 1A1	IC50	=	873.0	nM	6.06	Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay	29767973
Retinaldehyde dehydrogenase 3	IC50	=	5000.0	nM	5.3	Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor pre...	29767973
Aldehyde dehydrogenase, mitochondrial	IC50	=	5000.0	nM	5.3	Inhibition of human ALDH2 using NAD+/propionaldehyde as substrate/cofactor prein...	29767973

PubMed	DOI	Target Context	# Activities
29767973	10.1021/acs.jmedchem.8b00270	Aldehyde dehydrogenase 1A1	2
29767973	10.1021/acs.jmedchem.8b00270	ADMET	1
29767973	10.1021/acs.jmedchem.8b00270	Retinaldehyde dehydrogenase 3	1
29767973	10.1021/acs.jmedchem.8b00270	Aldehyde dehydrogenase, mitochondrial	1

Data from ChEMBL 36 via Core Engine