Compound Detail

CHEMBL121556

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S=C(SSC(=S)N1CCOCC1)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121556
Phase	Preclinical
Structure Type	MOL
InChI Key	KKVYOWPPMNSLCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.5

MW (Da)

1.60

ALogP

HBA

HBD

24.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H16N2O2S4
MW	324.52
Aromatic Rings	0
Heavy Atoms	18
NP-Likeness	-0.96

Activity Summary

IC50 9 meas. best 7.4

Ki 3 meas. best 6.75

EC50 1 meas. best 7.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	7.4	7.4	40.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	EC50	7.31	7.31	49.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.31	7.31	49.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	Ki	6.75	6.75	176.0	1
D-3-phosphoglycerate dehydrogenase CHEMBL2311243	IC50	6.68	6.68	210.0	1
Monoglyceride lipase CHEMBL4191	IC50	6.66	6.66	218.8	1
Unchecked CHEMBL612545	IC50	6.54	6.54	289.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Ki	6.33	6.33	462.0	1
A549 CHEMBL392	IC50	6.32	6.32	480.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	5.84	5.84	1430.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial CHEMBL3893	Ki	5.54	5.54	2851.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.39	5.39	4030.0	1
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	4.1	4.1	79432.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase 1A1	IC50	=	40.0	nM	7.4	Inhibition of ALDH1A1 (unknown origin)	33744437
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	EC50	=	49.0	nM	7.31	Inhibition of 6His-tagged full length PDK1 (unknown origin) expressed in Escheri...	38056298
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	49.0	nM	7.31	Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri...	28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	Ki	=	176.0	nM	6.75	Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as subst...	28230989
D-3-phosphoglycerate dehydrogenase	IC50	=	210.0	nM	6.68	Inhibition of human PHGDH by fluorescence based analysis	33756126
Monoglyceride lipase	IC50	=	218.78	nM	6.66	Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ...	19883085
Unchecked	IC50	=	289.0	nM	6.54	Antiproliferative activity against human Kelly cells after 72 hrs by CCK8 assay	28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Ki	=	462.0	nM	6.33	Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri...	28230989
A549	IC50	=	480.0	nM	6.32	Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay	28230989
Aldehyde dehydrogenase, mitochondrial	IC50	=	1430.0	nM	5.84	Inhibition of ALDH2 (unknown origin)	33744437
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	Ki	=	2851.0	nM	5.54	Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as subst...	28230989
Replicase polyprotein 1ab	IC50	=	4030.0	nM	5.39	Inhibition of SARS CoV-2 main protease	35709506
Fatty-acid amide hydrolase 1	IC50	=	79432.82	nM	4.1	Inhibition of human recombinant FAAH-maltose binding protein	19883085

Literature References

PubMed	DOI	Target Context	# Activities
28230989	10.1021/acs.jmedchem.6b01245	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	9
28230989	10.1021/acs.jmedchem.6b01245	A549	5
330858	10.1021/jm00218a002	Histoplasma capsulatum	4
27084496	10.1016/j.ejmech.2016.03.012	Trichomonas vaginalis	3
28230989	10.1021/acs.jmedchem.6b01245	Unchecked	3
28230989	10.1021/acs.jmedchem.6b01245	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	3
28230989	10.1021/acs.jmedchem.6b01245	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	3
32711108	10.1016/j.ejmech.2020.112500	Fructose-1,6-bisphosphatase 1	2
19883085	10.1021/jm901323s	Monoglyceride lipase	2
8809151	10.1021/jm960375o	Human immunodeficiency virus 1	2
27084496	10.1016/j.ejmech.2016.03.012	Trichophyton mentagrophytes	1
38056298	10.1016/j.ejmech.2023.116008	A549	1
28230989	10.1021/acs.jmedchem.6b01245	L02	1
28230989	10.1021/acs.jmedchem.6b01245	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	1
27084496	10.1016/j.ejmech.2016.03.012	Candida parapsilosis	1
27084496	10.1016/j.ejmech.2016.03.012	Sporothrix schenckii	1
27084496	10.1016/j.ejmech.2016.03.012	Cryptococcus neoformans	1
27084496	10.1016/j.ejmech.2016.03.012	Candida albicans	1
27084496	10.1016/j.ejmech.2016.03.012	Unchecked	1
330858	10.1021/jm00218a002	Mus musculus	1

Data from ChEMBL 36 via Core Engine