TDR Targets

Basic information

Technical information

TDR Targets ID: 508925
Name: 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin- 1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-on e
MW: 547.045 | Formula: C30H31ClN4O4
H donors: 0 H acceptors: 2 LogP: 4.84 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1ccccc1n1c(nc2c(c1=O)cccc2)C(N1CCN(CC1)C(=O)COc1ccc(cc1)Cl)C
InChi: 1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3
InChiKey: BKQFRNYHFIQEKN-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4-quinazolinone
2-[1-[4-[2-(4-chlorophenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazino]ethyl]-3-o-phenetyl-quinazolin-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 7 (anionic amino acid transporter light chain, xc- system), member 11	Starlite/ChEMBL	References
Homo sapiens	voltage-dependent anion channel 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	voltage dependent anion channel protein 2	Get druggable targets OG5_127746	All targets in OG5_127746
Schistosoma mansoni	voltage-dependent anion-selective channel	Get druggable targets OG5_127746	All targets in OG5_127746
Schistosoma japonicum	ko:K05862 voltage-dependent anion channel, putative	Get druggable targets OG5_127746	All targets in OG5_127746
Candida albicans	outer mitochondrial membrane porin	Get druggable targets OG5_127746	All targets in OG5_127746
Candida albicans	outer mitochondrial membrane porin	Get druggable targets OG5_127746	All targets in OG5_127746
Schistosoma mansoni	voltage-dependent anion-selective channel	Get druggable targets OG5_127746	All targets in OG5_127746
Schistosoma japonicum	ko:K05862 voltage-dependent anion channel, putative	Get druggable targets OG5_127746	All targets in OG5_127746
Schistosoma mansoni	voltage-dependent anion-selective channel	Get druggable targets OG5_127746	All targets in OG5_127746
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127746	All targets in OG5_127746
Echinococcus multilocularis	voltage dependent anion channel protein 2	Get druggable targets OG5_127746	All targets in OG5_127746
Brugia malayi	Probable voltage-dependent anion-selective channel, putative	Get druggable targets OG5_127746	All targets in OG5_127746
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127746	All targets in OG5_127746

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	adenylate cyclase 9	voltage-dependent anion channel 2	309 aa	278 aa	24.1 %
Trypanosoma brucei	cationic amino acid transporter, putative	solute carrier family 7 (anionic amino acid transporter light chain, xc- system), member 11	501 aa	462 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	voltage-dependent anion-selective channel	0.0049	1	0.5
Schistosoma mansoni	voltage-dependent anion-selective channel	0.0049	1	0.5
Echinococcus granulosus	voltage dependent anion channel protein 2	0.0049	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Echinococcus multilocularis	voltage dependent anion channel protein 2	0.0049	1	0.5
Schistosoma mansoni	voltage-dependent anion-selective channel	0.0049	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Increase in intracellular oxidative species in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells at 4.6 uM	ChEMBL.	17568748
Activity (functional)	0	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells at 9 uM	ChEMBL.	17568748
Activity (functional)	0	Prevention of induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells after 24 hrs in presence of butylated hydroxytoluene	ChEMBL.	17568748
Activity (functional)	0	Prevention of induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells after 24 hrs in presence of alpha-tocopherol	ChEMBL.	17568748
Activity (functional)	0	Prevention of induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells after 24 hrs in presence of beta-carotene	ChEMBL.	17568748
Activity (functional)	0	Effect on intracellular oxidative species in TERT expressing human BJ cells at 4.6 uM	ChEMBL.	17568748
Activity (functional)	0	Suppression of induction of cell death in human HT1080 cells at 5 mM by Alamar Blue assay in presence of butylated hydroxytoluene	ChEMBL.	17568748
Activity (functional)	0	Suppression of induction of cell death in human HT1080 cells at 5 mM by Alamar Blue assay in presence of in presence of alpha-tocopherol	ChEMBL.	17568748
Activity (functional)	0	Suppression of induction of cell death in human HT1080 cells at 5 mM by Alamar Blue assay in presence of glutathione	ChEMBL.	17568748
Activity (functional)	0	Induction of PARP1 cleavage in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells after 14 hrs	ChEMBL.	17568748
Activity (functional)	0	Induction of pro-caspase 3 cleavage in human A673 cells	ChEMBL.	17568748
Activity (functional)	0	Induction of pro-caspase 3 cleavage in human HT1080 cells	ChEMBL.	17568748
Activity (functional)	0	Induction of pro-caspase 3 cleavage in human HeLa cells	ChEMBL.	17568748
Activity (functional)	0	Induction of pro-caspase 3 cleavage in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes	ChEMBL.	17568748
Activity (functional)	0	Induction of PARP1 cleavage in human A673 cells	ChEMBL.	17568748
Activity (functional)	0	Induction of PARP1 cleavage in human HT1080 cells	ChEMBL.	17568748
Activity (functional)	0	Induction of PARP1 cleavage in human HeLa cells	ChEMBL.	17568748
Activity (functional)	0	Induction of cytochrome c release in mitochondrial fraction of human BJ cell expressing TERT, LT, ST and RAS G12V mutant genes at 20 ug/ml	ChEMBL.	17568748
Activity (functional)	0	Induction of cytochrome c release in cytosolic fraction of human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes at 20 ug/ml	ChEMBL.	17568748
Activity (functional)	0	Induction of mitochondrial structural integrity loss in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells at 37 uM after 10 hrs	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human HL60 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human SW872 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human HCT116 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human SW982 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human A431NS cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human HL60 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human SW872 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human HCT116 cells	ChEMBL.	17568748
Activity (functional)	= 0 %	Induction of cell death in human SW982 cells	ChEMBL.	17568748
Activity (functional)	= 20 %	Induction of cell death in human SVR cells	ChEMBL.	17568748
Activity (functional)	= 20 %	Induction of cell death in human SVR cells	ChEMBL.	17568748
Activity (functional)	= 21 %	Induction of cell death in human C33A cells	ChEMBL.	17568748
Activity (functional)	= 21 %	Induction of cell death in human C33A cells	ChEMBL.	17568748
Activity (functional)	= 22 %	Induction of cell death in TERT expressing human BJ cells	ChEMBL.	17568748
Activity (functional)	= 22 %	Induction of cell death in TERT expressing human BJ cells	ChEMBL.	17568748
Activity (functional)	= 32 %	Induction of cell death in human LNCaP cells	ChEMBL.	17568748
Activity (functional)	= 32 %	Induction of cell death in human LNCaP cells	ChEMBL.	17568748
Activity (functional)	= 42 %	Induction of cell death in human EWS502 cells	ChEMBL.	17568748
Activity (functional)	= 54 %	Induction of cell death in human A673 cells	ChEMBL.	17568748
Activity (functional)	= 54 %	Induction of cell death in human A673 cells	ChEMBL.	17568748
Activity (functional)	= 71 %	Induction of cell death in human MX2 cells	ChEMBL.	17568748
Activity (functional)	= 73 %	Induction of cell death in human U937 cells	ChEMBL.	17568748
Activity (functional)	= 73 %	Induction of cell death in human SKUT cells	ChEMBL.	17568748
Activity (functional)	= 73 %	Induction of cell death in human U937 cells	ChEMBL.	17568748
Activity (functional)	= 83 %	Induction of cell death in human Hs925.T cells	ChEMBL.	17568748
Activity (functional)	= 88 %	Induction of cell death in human TC32 cells	ChEMBL.	17568748
Activity (functional)	= 88 %	Induction of cell death in human Hs51.T cells	ChEMBL.	17568748
Activity (functional)	= 92 %	Induction of cell death in human TC71 cells	ChEMBL.	17568748
Activity (functional)	= 94 %	Induction of cell death in human HeLa cells	ChEMBL.	17568748
Activity (functional)	= 94 %	Induction of cell death in human HeLa cells	ChEMBL.	17568748
Activity (functional)	= 95 %	Induction of cell death in human SK-N-MC cells	ChEMBL.	17568748
Activity (functional)	= 95 %	Induction of cell death in human SK-N-MC cells	ChEMBL.	17568748
Activity (functional)	= 96 %	Induction of cell death in human SK-ES-1 cells	ChEMBL.	17568748
Activity (functional)	= 96 %	Induction of cell death in human U2OS cells	ChEMBL.	17568748
Activity (functional)	= 96 %	Induction of cell death in human U2OS cells	ChEMBL.	17568748
Activity (functional)	= 98 %	Induction of cell death in human HT1080 cells	ChEMBL.	17568748
Activity (functional)	= 98 %	Induction of cell death in human HT1080 cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human HOS cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human SJSA1 cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human SKLMS1 cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human MES-SA cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes at 13 uM	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human HOS cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human SJSA1 cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human SKLMS1 cells	ChEMBL.	17568748
Activity (functional)	= 100 %	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes at 13 uM	ChEMBL.	17568748
Activity (binding)	= 0.05 a.u.	Effect on ERK1/2 phosphorylation in human SKNMC cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.05 a.u.	Effect on ERK1/2 phosphorylation in human SKNMC cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.09 a.u.	Effect on ERK1/2 phosphorylation in TERT expressing human BJ cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.09 a.u.	Effect on ERK1/2 phosphorylation in TERT expressing human BJ cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.1 a.u.	Effect on ERK1/2 phosphorylation in human HL60 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.1 a.u.	Effect on ERK1/2 phosphorylation in human HL60 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human EWS502 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human SW872 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human TC32 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human EWS502 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human SW872 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.12 a.u.	Effect on ERK1/2 phosphorylation in human TC32 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.23 a.u.	Effect on ERK1/2 phosphorylation in human TC71 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.23 a.u.	Effect on ERK1/2 phosphorylation in human TC71 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.25 a.u.	Effect on ERK1/2 phosphorylation in human SKES1 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.25 a.u.	Effect on ERK1/2 phosphorylation in human SKES1 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.27 a.u.	Effect on ERK1/2 phosphorylation in human U937 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.27 a.u.	Effect on ERK1/2 phosphorylation in human U937 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.53 a.u.	Effect on ERK1/2 phosphorylation in human HT1080 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.53 a.u.	Effect on ERK1/2 phosphorylation in human HT1080 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.66 a.u.	Effect on ERK1/2 phosphorylation in human A673 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.66 a.u.	Effect on ERK1/2 phosphorylation in human A673 cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.92 a.u.	Effect on ERK1/2 phosphorylation in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells by western blot	ChEMBL.	17568748
Activity (binding)	= 0.92 a.u.	Effect on ERK1/2 phosphorylation in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells by western blot	ChEMBL.	17568748
EC50 (functional)	= 0.6 uM	Induction of cell death in human HeLa cells	ChEMBL.	17568748
EC50 (functional)	= 0.6 uM	Induction of cell death in human C33A cells	ChEMBL.	17568748
EC50 (functional)	= 0.6 uM	Induction of cell death in human HeLa cells	ChEMBL.	17568748
EC50 (functional)	= 0.6 uM	Induction of cell death in human C33A cells	ChEMBL.	17568748
EC50 (functional)	= 2 uM	Induction of cell death in human HT1080 cells	ChEMBL.	17568748
EC50 (functional)	= 2 uM	Induction of cell death in human HT1080 cells	ChEMBL.	17568748
EC50 (functional)	= 2.5 uM	Induction of cell death in human SVR cells	ChEMBL.	17568748
EC50 (functional)	= 2.5 uM	Induction of cell death in human SVR cells	ChEMBL.	17568748
EC50 (functional)	= 3 uM	Induction of cell death in human MES-SA cells	ChEMBL.	17568748
EC50 (functional)	= 4 uM	Induction of cell death in human SKUT cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human SKLMS1 cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human U2OS cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human LNCaP cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human SKLMS1 cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human U2OS cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human LNCaP cells	ChEMBL.	17568748
EC50 (functional)	= 6 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes	ChEMBL.	17568748
EC50 (functional)	= 7 uM	Induction of cell death in human SK-ES-1 cells	ChEMBL.	17568748
EC50 (functional)	= 8 uM	Induction of cell death in human TC32 cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human SK-N-MC cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human TC71 cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human U937 cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human EWS502 cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in TERT expressing human BJ cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human SK-N-MC cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in human U937 cells	ChEMBL.	17568748
EC50 (functional)	= 10 uM	Induction of cell death in TERT expressing human BJ cells	ChEMBL.	17568748
EC50 (functional)	= 12 uM	Induction of cell death in human SJSA1 cells	ChEMBL.	17568748
EC50 (functional)	= 12 uM	Induction of cell death in human Hs51.T cells	ChEMBL.	17568748
EC50 (functional)	= 12 uM	Induction of cell death in human SJSA1 cells	ChEMBL.	17568748
EC50 (functional)	= 17 uM	Induction of cell death in human HOS cells	ChEMBL.	17568748
EC50 (functional)	= 17 uM	Induction of cell death in human Hs925.T cells	ChEMBL.	17568748
EC50 (functional)	= 17 uM	Induction of cell death in human HOS cells	ChEMBL.	17568748
EC50 (functional)	= 18 uM	Induction of cell death in human MX2 cells	ChEMBL.	17568748
EC50 (functional)	= 30 uM	Induction of cell death in human A673 cells	ChEMBL.	17568748
EC50 (functional)	= 30 uM	Induction of cell death in human A673 cells	ChEMBL.	17568748
IC50 (binding)	= 200 nM	Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry	ChEMBL.	26231156
IC50 (functional)	= 0.9 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of PD98059 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 0.9 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of MEK inhibitor 2 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 0.9 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of PD98059 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 0.9 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of MEK inhibitor 2 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 1 uM	Induction of cell death in human HT1080 cells in presence of PD98059 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 1 uM	Induction of cell death in human HT1080 cells in presence of PD98059 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 1.3 uM	Induction of cell death in human HT1080 cells in presence of MEK inhibitor 2 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 1.3 uM	Induction of cell death in human HT1080 cells in presence of MEK inhibitor 2 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of MEK 1/2 inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes cells in presence of MEK 1/2 inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2.5 uM	Induction of cell death in human HT1080 cells in presence of MEK inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2.5 uM	Induction of cell death in human HT1080 cells in presence of MEK inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2.6 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes in presence of MEK inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 2.6 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes in presence of MEK inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 3.4 uM	Induction of cell death in human HT1080 cells in presence of U0126 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 3.4 uM	Induction of cell death in human HT1080 cells in presence of U0126 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 4 uM	Inhibition of human Calu1 cells expressing KRAS with activating mutations by trypan blue exclusion assay	ChEMBL.	17568748
IC50 (functional)	= 4 uM	Inhibition of human Calu1 cells expressing KRAS with activating mutations by trypan blue exclusion assay	ChEMBL.	17568748
IC50 (functional)	= 6 uM	Induction of cell death in human HT1080 cells in presence of MEK 1/2 inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 6 uM	Induction of cell death in human HT1080 cells in presence of MEK 1/2 inhibitor by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 31.2 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes in presence of U0126 by trypan blue exclusion method	ChEMBL.	17568748
IC50 (functional)	= 31.2 uM	Induction of cell death in human BJ cells expressing TERT, LT, ST and RAS G12V mutant genes in presence of U0126 by trypan blue exclusion method	ChEMBL.	17568748
Kd (binding)	= 100 nM	Binding affinity to human VDAC2	ChEMBL.	17568748
Kd (binding)	= 100 nM	Binding affinity to human VDAC2	ChEMBL.	17568748
T1/2 (ADMET)	< 5 min	Half life in mouse liver microsomes by LC-MS/MS analysis	ChEMBL.	26231156

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17568748
Mus musculus	ChEMBL23	17568748

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL401989
PubChem: 11214940

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 508925