Compound Detail

CHEMBL1487870

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CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1487870
Phase	Preclinical
Structure Type	MOL
InChI Key	MZEGQCZARRMPMR-GEZYKDBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

466.6

MW (Da)

4.95

ALogP

HBA

HBD

86.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H22N2O4S2
MW	466.58
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	-1.29

Activity Summary

IC50 10 meas. best 5.89

EC50 3 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	6.72	6.72	190.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.56	6.56	274.0	1
Streptococcus CHEMBL612313	EC50	5.98	5.98	1042.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.89	5.89	1280.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.8	5.8	1587.0	1
Phospholipase A2 CHEMBL4426	IC50	5.27	5.27	5330.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.16	5.16	6850.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	5.08	5.08	8240.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.76	4.76	17200.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	4.75	4.75	17900.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.46	4.395	34800.0	2
Unchecked CHEMBL612545	IC50	4.41	4.41	38860.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptokinase A	EC50	=	190.0	nM	6.72	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	274.0	nM	6.56	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	1042.0	nM	5.98	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1280.0	nM	5.89	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o...	-
G-protein coupled receptor 35	IC50	=	1587.0	nM	5.8	PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o...	-
Phospholipase A2	IC50	=	5330.0	nM	5.27	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Cysteine protease ATG4B	IC50	=	6850.0	nM	5.16	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	8240.0	nM	5.08	PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ...	-
Envelope glycoprotein gp160	IC50	=	17200.0	nM	4.76	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
G-protein coupled receptor 55	IC50	=	17900.0	nM	4.75	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	34800.0	nM	4.46	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d...	-
Unchecked	IC50	=	38860.0	nM	4.41	PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	47100.0	nM	4.33	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d...	-

Data from ChEMBL 36 via Core Engine