Compound Detail

CHEMBL1413629

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CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1413629
Phase	Preclinical
Structure Type	MOL
InChI Key	PITVDYLNTHZLRC-RGEXLXHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

4.57

ALogP

HBA

HBD

86.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.24

EC50 5 meas. best 6.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.61	5.72	248.0	3
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.24	6.24	581.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.2	6.2	635.7	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.14	5.14	7285.0	1
Streptokinase A CHEMBL1293228	EC50	5.11	5.11	7830.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	5.03	5.03	9280.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	4.76	4.76	17300.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.12	4.12	76000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	248.0	nM	6.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	581.0	nM	6.24	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o...	-
G-protein coupled receptor 35	IC50	=	635.7	nM	6.2	PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o...	-
Unchecked	EC50	=	3671.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Streptococcus sp. 'group A'	EC50	=	7285.0	nM	5.14	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	7606.0	nM	5.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Streptokinase A	EC50	=	7830.0	nM	5.11	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	9280.0	nM	5.03	PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ...	-
G-protein coupled receptor 55	IC50	=	17300.0	nM	4.76	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	76800.0	nM	4.12	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	76000.0	nM	4.12	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d...	-

Data from ChEMBL 36 via Core Engine