Compound Detail

CHEMBL257359

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CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257359
Phase	Preclinical
Structure Type	MOL
InChI Key	VXDQDIVHBFUZKI-PGACXJNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

3.15

ALogP

HBA

HBD

70.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.72

EC50 2 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.72	5.72	1900.0	1
Ephrin type-A receptor 4 CHEMBL1293259	IC50	5.28	5.28	5260.0	1
Guanyl-specific ribonuclease T1 CHEMBL1075043	IC50	5.01	5.01	9846.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.96	4.96	11021.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.71	4.71	19371.0	1
Likely tRNA 2'-phosphotransferase CHEMBL1293308	IC50	4.69	4.69	20491.0	1
Troponin, cardiac muscle CHEMBL2095202	IC50	4.65	4.65	22446.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.32	4.32	47900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1900.0	nM	5.72	Inhibition of lymphoid specific tyrosine phosphatase	18434147
Ephrin type-A receptor 4	IC50	=	5260.0	nM	5.28	PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of...	-
Guanyl-specific ribonuclease T1	IC50	=	9846.0	nM	5.01	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of tRNA 2'-phosphotransferas...	-
RNA-binding protein pos-1	EC50	=	11021.0	nM	4.96	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Zinc finger protein mex-5	EC50	=	19371.0	nM	4.71	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Likely tRNA 2'-phosphotransferase	IC50	=	20491.0	nM	4.69	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Troponin, cardiac muscle	IC50	=	22446.0	nM	4.65	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Bifunctional protein GlmU	IC50	=	47900.0	nM	4.32	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

PubMed	DOI	Target Context	# Activities
18434147	10.1016/j.bmcl.2008.03.079	Tyrosine-protein phosphatase non-receptor type 22	1

Data from ChEMBL 36 via Core Engine