Compound Detail

CHEMBL1595169

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CSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1595169
Phase	Preclinical
Structure Type	MOL
InChI Key	MCNJLHYXCXJOCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

3.44

ALogP

HBA

HBD

58.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.34

IC50 3 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	7.34	7.34	46.0	1
Unchecked CHEMBL612545	EC50	7.14	7.06	73.0	3
Unchecked CHEMBL612545	IC50	6.85	5.5967	139.9	3
BJ CHEMBL614358	EC50	6.57	6.57	272.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	46.0	nM	7.34	Induction of apoptosis in human T47D cells assessed as caspase cascade activatio...	-
Unchecked	EC50	=	73.0	nM	7.14	PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi...	-
Unchecked	EC50	=	87.0	nM	7.06	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	EC50	=	104.0	nM	6.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	IC50	=	139.92	nM	6.85	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
BJ	EC50	=	272.0	nM	6.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	4160.0	nM	5.38	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	27800.0	nM	4.56	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine