Compound Detail

CHEMBL446709

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COc1ccccc1C1C(C#N)=C(N)Oc2cc(N(C)C)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446709
Phase	Preclinical
Structure Type	MOL
InChI Key	FUBZFCWMCGQOOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

2.98

ALogP

HBA

HBD

71.5

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	6.55	6.55	280.0	1
DLD-1 CHEMBL614285	EC50	6.48	6.48	330.0	1
NCI-H1299 CHEMBL612255	EC50	6.25	6.25	560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	280.0	nM	6.55	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	15566300
DLD-1	EC50	=	330.0	nM	6.48	Induction of apoptosis in human DLD1 cells assessed as caspase activation after ...	15566300
NCI-H1299	EC50	=	560.0	nM	6.25	Induction of apoptosis in human H1299 cells assessed as caspase activation after...	15566300

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-010-9418-y	HUVEC	7
-	10.1007/s00044-010-9418-y	Matrix metalloproteinase-9	2
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
-	10.1007/s00044-010-9418-y	72 kDa type IV collagenase	1

Data from ChEMBL 36 via Core Engine