Compound Detail

CHEMBL254255

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COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254255
Phase	Preclinical
Structure Type	MOL
InChI Key	GDWOAVFPULCMCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.06

ALogP

HBA

HBD

110.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.95

EC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alkaline phosphatase, germ cell type CHEMBL3402	IC50	5.95	5.9	1130.0	2
Unchecked CHEMBL612545	IC50	5.84	5.84	1457.0	1
Phospholipase A-2-activating protein CHEMBL6114	IC50	5.7	5.7	2000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.48	5.48	3336.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	5.23	5.165	5930.0	2
Protein tyrosine phosphatase type IVA 3 CHEMBL4162	IC50	4.35	4.35	44700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alkaline phosphatase, germ cell type	IC50	=	1130.0	nM	5.95	PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ...	-
Alkaline phosphatase, germ cell type	IC50	=	1420.0	nM	5.85	PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ...	-
Unchecked	IC50	=	1457.0	nM	5.84	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Phospholipase A-2-activating protein	IC50	=	2000.0	nM	5.7	Inhibition of PLAP by analogous luminescence assay	20031422
Tyrosine-protein kinase JAK2	IC50	=	3336.0	nM	5.48	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	5930.0	nM	5.23	PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	8000.0	nM	5.1	Inhibition of TNAP by analogous luminescence assay	20031422
Protein tyrosine phosphatase type IVA 3	IC50	=	44700.0	nM	4.35	Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)	18358718

PubMed	DOI	Target Context	# Activities
18358718	10.1016/j.bmcl.2008.03.013	Protein tyrosine phosphatase type IVA 3	1
20031422	10.1016/j.bmc.2009.12.012	Phospholipase A-2-activating protein	1
20031422	10.1016/j.bmc.2009.12.012	Alkaline phosphatase, tissue-nonspecific isozyme	1
20031422	10.1016/j.bmc.2009.12.012	Unchecked	1

Data from ChEMBL 36 via Core Engine