Compound Detail

CHEMBL4243509

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COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4243509
Phase	Preclinical
Structure Type	MOL
InChI Key	RFZJIZKGOWLQFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

2.96

ALogP

HBA

HBD

66.9

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

EC50 2 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1
Cellular tumor antigen p53 CHEMBL4096	EC50	8.05	8.05	9.0	1
MCF7 CHEMBL387	EC50	7.8	7.8	16.0	1
MDA-MB-231 CHEMBL400	IC50	7.7	7.7	20.0	1
MCF7 CHEMBL387	IC50	7.6	7.6	25.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2...	30075999
Cellular tumor antigen p53	EC50	=	9.0	nM	8.05	Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 c...	30075999
MCF7	EC50	=	16.0	nM	7.8	Induction of apoptosis in human MCF7 cells after 24 hrs by caspase-Glo 3/7 reage...	30075999
MDA-MB-231	IC50	=	20.0	nM	7.7	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SYBR g...	30075999
MCF7	IC50	=	25.0	nM	7.6	Antiproliferative activity against human MCF7 cells after 24 hrs by SYBR green d...	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