Compound Detail

CHEMBL4240977

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CC(C)(C)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4240977
Phase	Preclinical
Structure Type	MOL
InChI Key	OHVBJWIXOWVXMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.6

MW (Da)

4.25

ALogP

HBA

HBD

57.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.5

EC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cellular tumor antigen p53 CHEMBL4096	EC50	6.82	6.82	152.0	1
MCF7 CHEMBL387	EC50	6.51	6.51	307.0	1
MCF7 CHEMBL387	IC50	6.5	6.5	318.0	1
MDA-MB-231 CHEMBL400	IC50	6.22	6.22	608.0	1
Unchecked CHEMBL612545	IC50	6.18	6.18	660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cellular tumor antigen p53	EC50	=	152.0	nM	6.82	Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 c...	30075999
MCF7	EC50	=	307.0	nM	6.51	Induction of apoptosis in human MCF7 cells after 24 hrs by caspase-Glo 3/7 reage...	30075999
MCF7	IC50	=	318.0	nM	6.5	Antiproliferative activity against human MCF7 cells after 24 hrs by SYBR green d...	30075999
MDA-MB-231	IC50	=	608.0	nM	6.22	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SYBR g...	30075999
Unchecked	IC50	=	660.0	nM	6.18	Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2...	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