Compound Detail

CHEMBL1507251

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Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1507251
Phase	Preclinical
Structure Type	MOL
InChI Key	XDOKLSJPKKDTBH-DHDCSXOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.5

MW (Da)

3.63

ALogP

HBA

HBD

45.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16N2O2S2
MW	344.46
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.89

Activity Summary

EC50 7 meas. best 6.24

IC50 7 meas. best 6.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	6.46	5.53	344.8	3
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	6.24	6.24	570.0	1
Streptokinase A CHEMBL1293228	EC50	5.68	5.68	2088.0	1
Streptococcus CHEMBL612313	EC50	5.51	5.51	3057.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.47	5.47	3412.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.33	5.33	4660.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.27	5.27	5420.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.06	5.06	8790.0	1
HEK293 CHEMBL614818	EC50	5.02	5.02	9470.0	1
Opioid receptors; mu & delta CHEMBL2095149	EC50	4.89	4.89	12823.0	1
Delta-type opioid receptor CHEMBL236	EC50	4.82	4.82	15054.0	1
Caspase-3 CHEMBL2334	IC50	4.66	4.66	21900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	344.75	nM	6.46	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	570.0	nM	6.24	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Streptokinase A	EC50	=	2088.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	3057.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Streptococcus sp. 'group A'	EC50	=	3412.0	nM	5.47	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Sentrin-specific protease 6	IC50	=	4660.0	nM	5.33	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 7	IC50	=	5420.0	nM	5.27	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
HEK293	IC50	=	6543.0	nM	5.18	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Sentrin-specific protease 8	IC50	=	8790.0	nM	5.06	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
HEK293	EC50	=	9470.0	nM	5.02	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	11177.92	nM	4.95	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
Opioid receptors; mu & delta	EC50	=	12823.0	nM	4.89	PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as...	-
Delta-type opioid receptor	EC50	=	15054.0	nM	4.82	PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (...	-
Caspase-3	IC50	=	21900.0	nM	4.66	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-

Data from ChEMBL 36 via Core Engine