Compound Detail

CHEMBL1533230

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CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1533230
Phase	Preclinical
Structure Type	MOL
InChI Key	LUUUARBSUWGBDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

296.4

MW (Da)

-1.11

ALogP

HBA

HBD

106.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H24N2O5S
MW	296.39
Aromatic Rings	0
Heavy Atoms	19
NP-Likeness	-0.30

Activity Summary

IC50 11 meas. best 6.34

EC50 2 meas. best 6.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	6.34	6.34	453.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	6.17	6.17	670.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	EC50	5.94	5.94	1160.0	1
Unchecked CHEMBL612545	IC50	5.72	5.615	1921.0	2
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	5.61	5.61	2463.0	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.44	5.44	3600.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.39	5.235	4076.0	4
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	4.75	4.645	17939.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	453.0	nM	6.34	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Beta-adrenergic receptor kinase 1	EC50	=	670.0	nM	6.17	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Apoptotic protease-activating factor 1	EC50	=	1160.0	nM	5.94	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa...	-
Unchecked	IC50	=	1921.0	nM	5.72	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	2463.0	nM	5.61	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Unchecked	IC50	=	3064.0	nM	5.51	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	3600.0	nM	5.44	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	4076.0	nM	5.39	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	4283.08	nM	5.37	PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	5967.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	10920.18	nM	4.96	PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	17939.0	nM	4.75	PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	28580.0	nM	4.54	PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ...	-

Data from ChEMBL 36 via Core Engine