Compound Detail

CHEMBL221895

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221895
Phase	Preclinical
Structure Type	MOL
InChI Key	KJGVNCPJDOKDLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

3.03

ALogP

HBA

HBD

62.3

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	6.7	6.7	200.0	1
T98G CHEMBL614775	EC50	6.66	6.66	220.0	1
DLD-1 CHEMBL614285	EC50	6.57	6.57	270.0	1
NCI-H1299 CHEMBL612255	EC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	200.0	nM	6.7	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	15566300
T98G	EC50	=	220.0	nM	6.66	Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA	24530226
DLD-1	EC50	=	270.0	nM	6.57	Induction of apoptosis in human DLD1 cells assessed as caspase activation after ...	15566300
NCI-H1299	EC50	=	300.0	nM	6.52	Induction of apoptosis in human H1299 cells assessed as caspase activation after...	15566300

PubMed	DOI	Target Context	# Activities
15566300	10.1021/jm049640t	T47D	1
15566300	10.1021/jm049640t	NCI-H1299	1
15566300	10.1021/jm049640t	DLD-1	1
17658263	10.1016/j.bmc.2007.06.051	HL-60	1
24530226	10.1016/j.bmc.2014.01.001	T98G	1

Data from ChEMBL 36 via Core Engine