Compound Detail

CHEMBL1393944

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COc1cc2nc(NC(=O)c3ccccc3)sc(=O)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1393944
Phase	Preclinical
Structure Type	MOL
InChI Key	KTABESZSOYKGKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.93

ALogP

HBA

HBD

77.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.35

EC50 2 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.35	6.21	444.0	2
Jurkat CHEMBL397	IC50	6.25	6.185	560.0	2
BJ CHEMBL614358	EC50	4.7	4.7	20101.0	1
HEK293 CHEMBL614818	IC50	4.18	4.18	65600.0	1
Unchecked CHEMBL612545	EC50	4.1	4.1	79046.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	444.0	nM	6.35	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Jurkat	IC50	=	560.0	nM	6.25	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Jurkat	IC50	=	760.0	nM	6.12	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	IC50	=	860.0	nM	6.07	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
BJ	EC50	=	20101.0	nM	4.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
HEK293	IC50	=	65600.0	nM	4.18	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Unchecked	EC50	=	79046.0	nM	4.1	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine