Compound Detail

CHEMBL1563861

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Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1563861
Phase	Preclinical
Structure Type	MOL
InChI Key	UPHYVKGODXLYCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

3.67

ALogP

HBA

HBD

78.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.64

IC50 3 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.64	5.038	2290.0	5
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	5.39	5.39	4030.0	1
Unchecked CHEMBL612545	IC50	5.05	5.035	8950.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2290.0	nM	5.64	PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators...	-
Unchecked	EC50	=	3480.0	nM	5.46	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Intestinal-type alkaline phosphatase	IC50	=	4030.0	nM	5.39	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Unchecked	IC50	=	8950.0	nM	5.05	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	IC50	=	9500.0	nM	5.02	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	EC50	=	13277.0	nM	4.88	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	13608.0	nM	4.87	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	45400.0	nM	4.34	PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th...	-

Data from ChEMBL 36 via Core Engine