Compound Detail

CHEMBL121516

BIS(PIPERIDINYLTHIOCARBONYL)DISULFIDE

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S=C(SSC(=S)N1CCCCC1)N1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121516
Name	BIS(PIPERIDINYLTHIOCARBONYL)DISULFIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	KNBRWWCHBRQLNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.6

MW (Da)

3.91

ALogP

HBA

HBD

6.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.52	7.52	30.0	1
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	6.85	6.4067	140.0	3
T47D CHEMBL614361	IC50	6.57	6.57	270.0	1
Monoglyceride lipase CHEMBL4191	IC50	6.5	6.5	316.2	1
D-3-phosphoglycerate dehydrogenase CHEMBL2311243	IC50	6.29	6.29	510.0	1
MDA-MB-231 CHEMBL400	IC50	6.23	6.23	590.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	5.82	5.82	1510.0	1
Fructose-1,6-bisphosphatase 1 CHEMBL3975	IC50	5.06	5.06	8780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	30.0	nM	7.52	Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen...	20222671
Aldehyde dehydrogenase 1A1	IC50	=	50.0	nM	7.3	Inhibition of ALDH1A1 (unknown origin)	33744437
Unchecked	IC50	=	140.0	nM	6.85	Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin) expressed in Escheri...	32707526
T47D	IC50	=	270.0	nM	6.57	Antiproliferative activity against human T47D cells expressing BCA2 and estrogen...	20222671
Monoglyceride lipase	IC50	=	316.23	nM	6.5	Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ...	19883085
Unchecked	IC50	=	490.0	nM	6.31	Inhibition of metallo-beta-lactamase ImiS (unknown origin) expressed in Escheric...	32707526
D-3-phosphoglycerate dehydrogenase	IC50	=	510.0	nM	6.29	Inhibition of human PHGDH by fluorescence based analysis	33756126
MDA-MB-231	IC50	=	590.0	nM	6.23	Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER...	20222671
Unchecked	IC50	=	880.0	nM	6.06	Inhibition of metallo-beta-lactamase IMP-1 (unknown origin) expressed in Escheri...	32707526
Aldehyde dehydrogenase, mitochondrial	IC50	=	1510.0	nM	5.82	Inhibition of ALDH2 (unknown origin)	33744437
Fructose-1,6-bisphosphatase 1	IC50	=	8780.0	nM	5.06	Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ...	32711108

PubMed	DOI	Target Context	# Activities
20222671	10.1021/jm901757t	MCF7	6
32707526	10.1016/j.ejmech.2020.112573	Unchecked	3
19883085	10.1021/jm901323s	Monoglyceride lipase	2
27084496	10.1016/j.ejmech.2016.03.012	Trichomonas vaginalis	2
20222671	10.1021/jm901757t	Unchecked	2
20222671	10.1021/jm901757t	MDA-MB-231	2
8809151	10.1021/jm960375o	Human immunodeficiency virus 1	2
20222671	10.1021/jm901757t	T47D	1
20222671	10.1021/jm901757t	ADMET	1
20222671	10.1021/jm901757t	E3 ubiquitin-protein ligase Mdm2	1
20222671	10.1021/jm901757t	K562	1
20222671	10.1021/jm901757t	Aldehyde dehydrogenase 1A1	1
19883085	10.1021/jm901323s	Fatty-acid amide hydrolase 1	1
27084496	10.1016/j.ejmech.2016.03.012	Unchecked	1
27084496	10.1016/j.ejmech.2016.03.012	Candida albicans	1
27084496	10.1016/j.ejmech.2016.03.012	Cryptococcus neoformans	1
27084496	10.1016/j.ejmech.2016.03.012	Sporothrix schenckii	1
27084496	10.1016/j.ejmech.2016.03.012	Trichophyton mentagrophytes	1
27084496	10.1016/j.ejmech.2016.03.012	Candida parapsilosis	1
32711108	10.1016/j.ejmech.2020.112500	Fructose-1,6-bisphosphatase 1	1

Data from ChEMBL 36 via Core Engine