TDR Targets

Basic information

Technical information

TDR Targets ID: 377758
Name: 1,12-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7 -triazonan-1-yl]dodecane-1,12-dione
MW: 1099.03 | Formula: C60H64Cl4N10O2
H donors: 0 H acceptors: 6 LogP: 13.46 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)nccc2N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)C(=O)CCCCCCCCCCC(=O)N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)c1ccnc2c1ccc(c2)Cl
InChi: 1S/C60H64Cl4N10O2/c61-43-11-15-47-51(39-43)65-23-19-55(47)69-27-28-70(56-20-24-66-52-40-44(62)12-16-48(52)56)32-36-73(35-31-69)59(75)9-7-5-3-1-2-4-6-8-10-60(76)74-37-33-71(57-21-25-67-53-41-45(63)13-17-49(53)57)29-30-72(34-38-74)58-22-26-68-54-42-46(64)14-18-50(54)58/h11-26,39-42H,1-10,27-38H2
InChiKey: PGBVDEBJYPRHPH-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

1,12-bis[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]dodecane-1,12-dione

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0154183	0.064482	0.154808
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00844256	0.0222186	0.0451958
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00643343	0.010046	0.106553
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154183	0.064482	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0126178	0.0475152	0.10645
Echinococcus multilocularis	carbonic anhydrase	0.0345383	0.180323	0.176809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0136978	0.0540582	0.838344
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145607	0.0592863	0.919423
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0735246	0.416528	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134754	0.052711	0.817451
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0154183	0.064482	0.147535
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154183	0.064482	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145607	0.0592863	0.919423
Echinococcus multilocularis	carbonic anhydrase	0.0345383	0.180323	0.176809
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0154183	0.064482	0.147535
Loa Loa (eye worm)	hypothetical protein	0.00713786	0.0143138	0.0343646
Trypanosoma cruzi	hypothetical protein, conserved	0.0615519	0.34399	0.825849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134808	0.0527433	0.817954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00713786	0.0143138	0.221982
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.00784253	0.0185832	0.0257177
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.00870011	0.023779	0.0489742
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.169828	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0126178	0.0475152	0.114074
Schistosoma mansoni	carbonic anhydrase-related	0.0345383	0.180323	0.42804
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0126178	0.0475152	0.10645
Trichomonas vaginalis	conserved hypothetical protein	0.00547998	0.00426939	0.0662105
Loa Loa (eye worm)	hypothetical protein	0.0345383	0.180323	0.43292
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.00954576	0.0289025	0.416041
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0205727	0.0957108	0.0918335
Echinococcus multilocularis	serine protein kinase ATM	0.00713786	0.0143138	0.0100875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00885835	0.0247377	0.383638
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0119083	0.0432164	0.103754
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0154183	0.064482	0.0604708
Loa Loa (eye worm)	phosphatidylinositol 3	0.0185635	0.0835382	0.200558
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0119083	0.0432164	0.096041
Loa Loa (eye worm)	phosphatidylinositol 3	0.0126178	0.0475152	0.114074
Leishmania major	hypothetical protein, conserved	0.0639144	0.358304	0.842215
Echinococcus granulosus	carbonic anhydrase	0.0345383	0.180323	0.176809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00885835	0.0247377	0.383638
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00713786	0.0143138	0.0260548
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134754	0.052711	0.817451
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0345383	0.180323	0.42804
Entamoeba histolytica	hypothetical protein	0.00989918	0.0310437	0.451185
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.00713786	0.0143138	0.0343646
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0126178	0.0475152	0.0434312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134754	0.052711	0.817451
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0154183	0.064482	0.154808
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126178	0.0475152	0.736875
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0154183	0.064482	0.147535
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.00536189	0.0035539	0.00853219
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.00713786	0.0143138	0.0100875
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0345383	0.180323	0.42804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0136978	0.0540582	0.838344
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.00713786	0.0143138	0.0343646
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0735246	0.416528	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.00713786	0.0143138	0.0260548
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0205727	0.0957108	0.0918335
Loa Loa (eye worm)	hypothetical protein	0.0345383	0.180323	0.43292
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0119083	0.0432164	0.670208
Toxoplasma gondii	hypothetical protein	0.0345383	0.180323	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154183	0.064482	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.00713786	0.0143138	0.0260548
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.00866438	0.0235625	0.04845
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00885835	0.0247377	0.383638
Entamoeba histolytica	hypothetical protein	0.00713786	0.0143138	0.176601
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0154183	0.064482	0.045979
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0735246	0.416528	1
Echinococcus granulosus	serine protein kinase ATM	0.00713786	0.0143138	0.0100875
Brugia malayi	FAT domain containing protein	0.00547998	0.00426939	0.00173253
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0345383	0.180323	0.42804
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.00713786	0.0143138	0.176601
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0735246	0.416528	1
Trichomonas vaginalis	conserved hypothetical protein	0.00784253	0.0185832	0.288193
Giardia lamblia	GTOR	0.0154183	0.064482	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Loa Loa (eye worm)	carbonic anhydrase 3	0.0735246	0.416528	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0126178	0.0475152	0.0434312
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0119083	0.0432164	0.103754
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Loa Loa (eye worm)	hypothetical protein	0.0345383	0.180323	0.43292
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00882764	0.0245517	0.380752
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145607	0.0592863	0.919423
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0205727	0.0957108	0.223154
Loa Loa (eye worm)	hypothetical protein	0.00547998	0.00426939	0.0102499
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0145553	0.0592539	0.0318112
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0119083	0.0432164	0.670208
Entamoeba histolytica	protein kinase rad3, putative	0.00713786	0.0143138	0.176601
Trypanosoma brucei	carbonic anhydrase-like protein	0.0735246	0.416528	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145607	0.0592863	0.919423
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.00713786	0.0143138	0.0260548
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00536189	0.0035539	0.0551145
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.169828	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0154183	0.064482	0.045979
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00882764	0.0245517	0.380752
Schistosoma mansoni	hypothetical protein	0.00547998	0.00426939	0.00173253
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0126178	0.0475152	0.10645
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0143383	0.0579391	0.262787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145607	0.0592863	0.919423
Loa Loa (eye worm)	phosphatidylinositol 3	0.0154183	0.064482	0.154808
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0735246	0.416528	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0154183	0.064482	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0345383	0.180323	0.43292
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0119083	0.0432164	0.670208
Trypanosoma cruzi	target of rapamycin kinase 3	0.0145553	0.0592539	0.142257
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0154183	0.064482	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134754	0.052711	0.817451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134808	0.0527433	0.817954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126178	0.0475152	0.736875
Echinococcus granulosus	carbonic anhydrase	0.0345383	0.180323	0.176809
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.00536189	0.0035539	0.0551145
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.00713786	0.0143138	0.0100875
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0119083	0.0432164	0.650971
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134808	0.0527433	0.817954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00993829	0.0312807	0.485107
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.00844256	0.0222186	0.0180262
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.00844256	0.0222186	0.0180262
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0345383	0.180323	0.42804
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0126178	0.0475152	0.10645
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126178	0.0475152	0.736875
Echinococcus granulosus	carbonic anhydrase	0.0345383	0.180323	0.176809
Schistosoma mansoni	carbonic anhydrase-related	0.0345383	0.180323	0.42804
Plasmodium falciparum	carbonic anhydrase	0.0345383	0.180323	0.5
Loa Loa (eye worm)	hypothetical protein	0.00844256	0.0222186	0.0533423
Loa Loa (eye worm)	hypothetical protein	0.00784253	0.0185832	0.0446146
Leishmania major	carbonic anhydrase-like protein	0.0735246	0.416528	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0735246	0.416528	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0126178	0.0475152	0.114074
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0735246	0.416528	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00978539	0.0303543	0.470741
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0145553	0.0592539	0.134875
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0345383	0.180323	0.42804
Echinococcus granulosus	carbonic anhydrase II	0.0735246	0.416528	0.414027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143383	0.0579391	0.89853
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00989918	0.0310437	0.451185
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126178	0.0475152	0.736875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00908071	0.026085	0.40453
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00713786	0.0143138	0.221982
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00536189	0.0035539	0.0551145
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0154183	0.064482	0.0604708
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00713786	0.0143138	0.0260548
Schistosoma mansoni	hypothetical protein	0.0345383	0.180323	0.42804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126178	0.0475152	0.736875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.00713786	0.0143138	0.221982
Echinococcus multilocularis	carbonic anhydrase II	0.0735246	0.416528	0.414027
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0154183	0.064482	0.147535
Echinococcus multilocularis	carbonic anhydrase	0.0345383	0.180323	0.176809
Schistosoma mansoni	carbonic anhydrase-related	0.0345383	0.180323	0.42804
Schistosoma mansoni	carbonic anhydrase	0.0345383	0.180323	0.42804

Activities

Activity type	Activity value	Assay description	Source	Reference
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 32 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 8 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 1 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 0.5 microM	ChEMBL.	11356101
Cytotoxicity (functional)	0 %	In vitro cytotoxic activity against mouse peritonealmacrophages at a concentration 32 microM.	ChEMBL.	11356101
Cytotoxicity (functional)	0 %	In vitro cytotoxic activity against mouse peritoneal macrophages at a concentration 8 microM; Non-toxic	ChEMBL.	11356101
Cytotoxicity (functional)	0 %	In vitro cytotoxic activity against mouse peritoneal macrophages at a concentration 2 microM; Non-toxic	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 32 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 8 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 1 microM	ChEMBL.	11356101
Cytotoxicity (functional)	= 0 %	Cytotoxicity against MRC-5 cells at concentration 0.5 microM	ChEMBL.	11356101
IC50 (functional)	= 79.1 nM	In vitro growth inhibition of P. falciparum FcB1R strain	ChEMBL.	11356101
IC50 (functional)	= 79.1 nM	In vitro growth inhibition of P. falciparum FcB1R strain	ChEMBL.	11356101
IC50 (functional)	= 123.2 nM	In vitro growth inhibition of P. falciparum D6 strain	ChEMBL.	11356101
IC50 (functional)	= 123.2 nM	In vitro growth inhibition of P. falciparum D6 strain	ChEMBL.	11356101
IC50 (functional)	= 132.6 nM	In vitro growth inhibition of P. falciparum F32 strain	ChEMBL.	11356101
IC50 (functional)	= 132.6 nM	In vitro growth inhibition of P. falciparum F32 strain	ChEMBL.	11356101
IC50 (functional)	= 179.9 nM	In vitro growth inhibition of P. falciparum W2 strain	ChEMBL.	11356101
IC50 (functional)	= 179.9 nM	In vitro growth inhibition of P. falciparum W2 strain	ChEMBL.	11356101

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	11356101

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: CHEMBL279113
PubChem: 10510378

Bibliographic References

1 literature reference was 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 377758