Compound Detail

CHEMBL1522211

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CCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1522211
Phase	Preclinical
Structure Type	MOL
InChI Key	MVGROEOMVASFLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

309.4

MW (Da)

1.52

ALogP

HBA

HBD

79.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H19N3O3S
MW	309.39
Aromatic Rings	1
Heavy Atoms	21
NP-Likeness	-1.97

Activity Summary

EC50 10 meas. best 6.42

IC50 7 meas. best 5.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.42	5.4767	384.0	3
Streptokinase A CHEMBL1293228	EC50	6.37	6.37	431.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.21	6.21	612.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.03	5.365	937.0	2
General amino acid permease AGP1 CHEMBL1741178	EC50	5.71	5.71	1939.0	1
Streptococcus CHEMBL612313	EC50	5.61	5.61	2476.0	1
Citrate synthase, peroxisomal CHEMBL1741170	EC50	5.51	5.51	3101.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.15	5.15	7144.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.11	5.075	7857.0	2
Kappa-type opioid receptor CHEMBL237	IC50	5.1	5.1	7950.0	1
Unchecked CHEMBL612545	IC50	4.54	4.32	28680.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	384.0	nM	6.42	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Streptokinase A	EC50	=	431.0	nM	6.37	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	612.0	nM	6.21	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
ATP-dependent molecular chaperone HSP82	EC50	=	937.0	nM	6.03	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
General amino acid permease AGP1	EC50	=	1939.0	nM	5.71	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Streptococcus	EC50	=	2476.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	2810.0	nM	5.55	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Citrate synthase, peroxisomal	EC50	=	3101.0	nM	5.51	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Type-1 angiotensin II receptor	IC50	=	7144.0	nM	5.15	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	7857.0	nM	5.11	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Kappa-type opioid receptor	IC50	=	7950.0	nM	5.1	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	9021.0	nM	5.04	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
ATP-dependent molecular chaperone HSP82	EC50	=	20065.0	nM	4.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	28680.0	nM	4.54	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	EC50	=	35060.0	nM	4.46	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	IC50	=	47660.0	nM	4.32	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	78786.0	nM	4.1	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Data from ChEMBL 36 via Core Engine