Compound Detail

CHEMBL225066

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CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL225066
Phase	Preclinical
Structure Type	MOL
InChI Key	FONUMHBHOAHTAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

2.97

ALogP

HBA

HBD

62.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	6.93	6.93	118.0	1
T98G CHEMBL614775	EC50	6.92	6.92	120.0	1
DLD-1 CHEMBL614285	EC50	6.77	6.77	169.0	1
NCI-H1299 CHEMBL612255	EC50	6.56	6.56	277.0	1

Parameter	Value	Units	Species
Cmax	16200.0	nM	Mus musculus
Cmax	100.0	nM	Mus musculus
Cmax	100.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	118.0	nM	6.93	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	15566300
T98G	EC50	=	120.0	nM	6.92	Decrease in PrPc expression on human T98G cell surface after 2 days by ELISA	24530226
DLD-1	EC50	=	169.0	nM	6.77	Induction of apoptosis in human DLD1 cells assessed as caspase activation after ...	15566300
NCI-H1299	EC50	=	277.0	nM	6.56	Induction of apoptosis in human H1299 cells assessed as caspase activation after...	15566300

PubMed	DOI	Target Context	# Activities
15566300	10.1021/jm049640t	T47D	3
15566300	10.1021/jm049640t	DLD-1	3
24530226	10.1016/j.bmc.2014.01.001	Brain	2
15566300	10.1021/jm049640t	NCI-H1299	1
17658263	10.1016/j.bmc.2007.06.051	HL-60	1
24530226	10.1016/j.bmc.2014.01.001	Plasma	1
24530226	10.1016/j.bmc.2014.01.001	T98G	1

Data from ChEMBL 36 via Core Engine