Compound Detail

CHEMBL4238053

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COc1ccc2c(c1)N(C)CCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4238053
Phase	Preclinical
Structure Type	MOL
InChI Key	YYMWCJPHUCQEOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

2.47

ALogP

HBA

HBD

70.2

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.85

EC50 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cellular tumor antigen p53 CHEMBL4096	EC50	8.4	8.4	4.0	1
MCF7 CHEMBL387	IC50	7.85	7.85	14.0	1
MDA-MB-231 CHEMBL400	IC50	7.85	7.85	14.0	1
Unchecked CHEMBL612545	IC50	7.77	7.77	17.0	1
MCF7 CHEMBL387	EC50	7.34	7.34	46.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cellular tumor antigen p53	EC50	=	4.0	nM	8.4	Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 c...	30075999
MDA-MB-231	IC50	=	14.0	nM	7.85	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SYBR g...	30075999
MCF7	IC50	=	14.0	nM	7.85	Antiproliferative activity against human MCF7 cells after 24 hrs by SYBR green d...	30075999
Unchecked	IC50	=	17.0	nM	7.77	Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2...	30075999
MCF7	EC50	=	46.0	nM	7.34	Induction of apoptosis in human MCF7 cells after 24 hrs by caspase-Glo 3/7 reage...	30075999

PubMed	DOI	Target Context	# Activities
30075999	10.1016/j.bmc.2018.07.042	No relevant target	3
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