Compound Detail

CHEMBL494943

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COc1ccc(N(C)c2nc(CN(C)C)nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494943
Phase	Preclinical
Structure Type	MOL
InChI Key	DRHTYCHWHRUZLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

3.47

ALogP

HBA

HBD

41.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	6.16	5.8633	700.0	3
SNU-398 CHEMBL614454	EC50	5.7	5.7	2000.0	1
HCT-116 CHEMBL394	EC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	700.0	nM	6.16	Induction of apoptosis in human T47D cells assessed as caspase cascade activatio...	-
T47D	EC50	=	1800.0	nM	5.75	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	19296653
SNU-398	EC50	=	2000.0	nM	5.7	Induction of apoptosis in human SNU398 cells assessed as caspase activation afte...	19296653
T47D	EC50	=	2107.0	nM	5.68	Induction of apoptosis in human T47D cells assessed as caspase cascade activatio...	-
HCT-116	EC50	=	2600.0	nM	5.58	Induction of apoptosis in human HCT116 cells assessed as caspase activation afte...	19296653

PubMed	DOI	Target Context	# Activities
19296653	10.1021/jm801315b	T47D	1
19296653	10.1021/jm801315b	HCT-116	1
19296653	10.1021/jm801315b	SNU-398	1

Data from ChEMBL 36 via Core Engine