Compound Detail

CHEMBL333177

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CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333177
Phase	Preclinical
Structure Type	MOL
InChI Key	PGAXJQVAHDTGBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.8

MW (Da)

6.74

ALogP

HBA

HBD

6.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.58	6.2033	260.0	3
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	5.25	5.25	5610.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	4.14	4.14	72600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	260.0	nM	6.58	Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin) expressed in Escheri...	32707526
Unchecked	IC50	=	530.0	nM	6.28	Inhibition of metallo-beta-lactamase IMP-1 (unknown origin) expressed in Escheri...	32707526
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of metallo-beta-lactamase ImiS (unknown origin) expressed in Escheric...	32707526
Aldehyde dehydrogenase 1A1	IC50	=	5610.0	nM	5.25	Inhibition of ALDH1A1 (unknown origin)	33744437
Aldehyde dehydrogenase, mitochondrial	IC50	=	72600.0	nM	4.14	Inhibition of ALDH2 (unknown origin)	33744437

PubMed	DOI	Target Context	# Activities
32707526	10.1016/j.ejmech.2020.112573	Unchecked	3
8809151	10.1021/jm960375o	Human immunodeficiency virus 1	2
33744437	10.1016/j.bmcl.2021.127958	Aldehyde dehydrogenase 1A1	1
33744437	10.1016/j.bmcl.2021.127958	Aldehyde dehydrogenase, mitochondrial	1

Data from ChEMBL 36 via Core Engine