Compound Detail

CHEMBL439196

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2[nH]c(C)cc32)cc(Br)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439196
Phase	Preclinical
Structure Type	MOL
InChI Key	MZQFRWCKYCIUPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.3

MW (Da)

4.47

ALogP

HBA

HBD

93.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-398 CHEMBL614454	EC50	7.57	7.57	27.0	1
T47D CHEMBL614361	EC50	7.52	7.52	30.0	2
HCT-116 CHEMBL394	EC50	7.27	7.27	54.0	1
NCI-H1299 CHEMBL612255	EC50	7.24	7.24	57.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-398	EC50	=	27.0	nM	7.57	Induction of apoptosis in human SNU398 cells assessed as caspase activation afte...	18197614
T47D	EC50	=	30.0	nM	7.52	Apoptosis inducing activity in human T47D cells by caspase activation assay	17497765
T47D	EC50	=	30.0	nM	7.52	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	18197614
HCT-116	EC50	=	54.0	nM	7.27	Induction of apoptosis in human HCT116 cells assessed as caspase activation afte...	18197614
NCI-H1299	EC50	=	57.0	nM	7.24	Apoptosis inducing activity in human H1299 cells by caspase activation assay	17497765

PubMed	DOI	Target Context	# Activities
17497765	10.1021/jm070216c	T47D	2
17497765	10.1021/jm070216c	NCI-H1299	1
17497765	10.1021/jm070216c	NON-PROTEIN TARGET	1
18197614	10.1021/jm7010657	T47D	1
18197614	10.1021/jm7010657	HCT-116	1
18197614	10.1021/jm7010657	SNU-398	1

Data from ChEMBL 36 via Core Engine