Compound Detail

CHEMBL3609556

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CC1(C)OC2=C(CC1[Se]c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609556
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFLSERJFPOCJGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

476.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17BrO3Se
MW	476.23

Activity Summary

IC50 14 meas. best 6.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.03	6.03	940.0	1
PC-3 CHEMBL390	IC50	6.02	6.02	960.0	1
SF-295 CHEMBL614908	IC50	6.01	6.01	980.0	1
MDCK CHEMBL614068	IC50	5.97	5.97	1070.0	1
MOLT-4 CHEMBL614177	IC50	5.94	5.94	1150.0	1
HCT-116 CHEMBL394	IC50	5.92	5.92	1190.0	1
OVCAR-3 CHEMBL614213	IC50	5.9	5.9	1250.0	1
MDA-MB-435 CHEMBL614697	IC50	5.89	5.89	1280.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.88	5.88	1320.0	1
L929 CHEMBL612267	IC50	5.82	5.82	1530.0	1
OVCAR-8 CHEMBL612555	IC50	5.81	5.81	1550.0	1
PC-3M CHEMBL4296484	IC50	5.76	5.76	1720.0	1
PBMC CHEMBL613107	IC50	5.69	5.69	2030.0	1
V79 CHEMBL614074	IC50	5.65	5.65	2260.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	940.0	nM	6.03	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	26142490
PC-3	IC50	=	960.0	nM	6.02	Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ...	26142490
SF-295	IC50	=	980.0	nM	6.01	Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b...	26142490
MDCK	IC50	=	1070.0	nM	5.97	Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a...	26142490
MOLT-4	IC50	=	1150.0	nM	5.94	Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b...	26142490
HCT-116	IC50	=	1190.0	nM	5.92	Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ...	26142490
OVCAR-3	IC50	=	1250.0	nM	5.9	Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ...	26142490
MDA-MB-435	IC50	=	1280.0	nM	5.89	Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ...	26142490
NON-PROTEIN TARGET	IC50	=	1320.0	nM	5.88	Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by...	26142490
L929	IC50	=	1530.0	nM	5.82	Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by...	26142490
OVCAR-8	IC50	=	1550.0	nM	5.81	Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ...	26142490
PC-3M	IC50	=	1720.0	nM	5.76	Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by...	26142490
PBMC	IC50	=	2030.0	nM	5.69	Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a...	26142490
V79	IC50	=	2260.0	nM	5.65	Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ...	26142490

Literature References

PubMed	DOI	Target Context	# Activities
26142490	10.1016/j.ejmech.2015.06.044	ADMET	40
26142490	10.1016/j.ejmech.2015.06.044	OVCAR-3	3
26142490	10.1016/j.ejmech.2015.06.044	HL-60	1
26142490	10.1016/j.ejmech.2015.06.044	MOLT-4	1
26142490	10.1016/j.ejmech.2015.06.044	HCT-116	1
26142490	10.1016/j.ejmech.2015.06.044	NON-PROTEIN TARGET	1
26142490	10.1016/j.ejmech.2015.06.044	PC-3	1
26142490	10.1016/j.ejmech.2015.06.044	PC-3M	1
26142490	10.1016/j.ejmech.2015.06.044	OVCAR-8	1
26142490	10.1016/j.ejmech.2015.06.044	SF-295	1
26142490	10.1016/j.ejmech.2015.06.044	MDA-MB-435	1
26142490	10.1016/j.ejmech.2015.06.044	PBMC	1
26142490	10.1016/j.ejmech.2015.06.044	V79	1
26142490	10.1016/j.ejmech.2015.06.044	L929	1
26142490	10.1016/j.ejmech.2015.06.044	MDCK	1

Data from ChEMBL 36 via Core Engine