Compound Detail

CHEMBL358546

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O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358546
Phase	Preclinical
Structure Type	MOL
InChI Key	YYQOMJCMAXSBMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

327.4

MW (Da)

2.86

ALogP

HBA

HBD

99.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13N3O3S
MW	327.37
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.03

Activity Summary

IC50 8 meas. best 5.23

EC50 4 meas. best 4.44

Ki 1 meas. best 4.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	5.23	5.23	5900.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	5.11	5.11	7723.9	1
Leucine aminopeptidase CHEMBL1293313	IC50	5.08	5.08	8310.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10030.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	IC50	4.96	4.95	11100.0	2
Estrogen receptor beta CHEMBL242	IC50	4.81	4.81	15612.0	1
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	4.5	4.5	31466.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.44	4.44	36400.0	1
Intestinal-type alkaline phosphatase CHEMBL5573	EC50	4.37	4.37	42400.0	1
Glucagon receptor CHEMBL1985	Ki	4.26	4.26	55000.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	EC50	4.18	4.18	65300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	5900.0	nM	5.23	PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass...	-
Heat shock protein HSP90	IC50	=	7723.9	nM	5.11	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Leucine aminopeptidase	IC50	=	8310.0	nM	5.08	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop...	-
Unchecked	IC50	=	10030.0	nM	5.0	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Alkaline phosphatase, germ cell type	IC50	=	11100.0	nM	4.96	PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ...	-
Alkaline phosphatase, germ cell type	IC50	=	11400.0	nM	4.94	PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ...	-
Estrogen receptor beta	IC50	=	15611.98	nM	4.81	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se...	-
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	31466.0	nM	4.5	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-
Alkaline phosphatase, tissue-nonspecific isozyme	EC50	=	36400.0	nM	4.44	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Intestinal-type alkaline phosphatase	EC50	=	42400.0	nM	4.37	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Glucagon receptor	Ki	=	55000.0	nM	4.26	Binding affinity towards cloned human glucagon receptor in BHK cells.	9857085
Alkaline phosphatase, germ cell type	EC50	=	65300.0	nM	4.18	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-

Literature References

PubMed	DOI	Target Context	# Activities
9857085	10.1021/jm9810304	Glucagon receptor	1
20031422	10.1016/j.bmc.2009.12.012	Phospholipase A-2-activating protein	1

Data from ChEMBL 36 via Core Engine