Compound Detail

CHEMBL4240141

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CN1CCN(S(=O)(=O)c2ccc(N3CCC=N3)cc2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4240141
Phase	Preclinical
Structure Type	MOL
InChI Key	GJESZOSTILOBLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

2.53

ALogP

HBA

HBD

56.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.15

EC50 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	8.3	8.3	5.0	1
MCF7 CHEMBL387	IC50	8.15	8.15	7.0	1
MDA-MB-231 CHEMBL400	IC50	7.89	7.89	13.0	1
Unchecked CHEMBL612545	IC50	7.75	7.75	18.0	1
Cellular tumor antigen p53 CHEMBL4096	EC50	7.13	7.13	74.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	5.0	nM	8.3	Induction of apoptosis in human MCF7 cells after 24 hrs by caspase-Glo 3/7 reage...	30075999
MCF7	IC50	=	7.0	nM	8.15	Antiproliferative activity against human MCF7 cells after 24 hrs by SYBR green d...	30075999
MDA-MB-231	IC50	=	13.0	nM	7.89	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SYBR g...	30075999
Unchecked	IC50	=	18.0	nM	7.75	Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2...	30075999
Cellular tumor antigen p53	EC50	=	74.0	nM	7.13	Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 c...	30075999

PubMed	DOI	Target Context	# Activities
30075999	10.1016/j.bmc.2018.07.042	MCF7	2
30075999	10.1016/j.bmc.2018.07.042	Unchecked	1
30075999	10.1016/j.bmc.2018.07.042	MDA-MB-231	1
30075999	10.1016/j.bmc.2018.07.042	Cellular tumor antigen p53	1

Data from ChEMBL 36 via Core Engine