Compound Detail

CHEMBL1532025

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O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1532025
Phase	Preclinical
Structure Type	MOL
InChI Key	WYDALEWSLMNXDW-WQRHYEAKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.5

MW (Da)

3.73

ALogP

HBA

HBD

105.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.25	5.82	562.8	2
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.7	5.7	1990.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	4.92	4.92	12100.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	4.7	4.7	20000.0	1
Prothrombin CHEMBL4471	IC50	4.41	4.41	38900.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.39	4.39	40700.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.37	4.37	43000.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.33	4.185	47000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	IC50	=	562.83	nM	6.25	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1990.0	nM	5.7	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o...	-
G-protein coupled receptor 35	IC50	=	4067.0	nM	5.39	PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o...	-
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	12100.0	nM	4.92	PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ...	-
G-protein coupled receptor 55	IC50	=	20000.0	nM	4.7	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
Prothrombin	IC50	=	38900.0	nM	4.41	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	40700.0	nM	4.39	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
72 kDa type IV collagenase	IC50	=	43000.0	nM	4.37	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	47000.0	nM	4.33	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	91400.0	nM	4.04	PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d...	-

Data from ChEMBL 36 via Core Engine