TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.434 | Formula: C26H29Cl2N3O
H donors: 1 H acceptors: 1 LogP: 5.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: ClCC1CN(c2c1c1ccccc1c(c2)N)C(=O)/C=C/c1ccc(cc1)C[N+](C)(C)C.[Cl-]
InChi: 1S/C26H29ClN3O.ClH/c1-30(2,3)17-19-10-8-18(9-11-19)12-13-25(31)29-16-20(15-27)26-22-7-5-4-6-21(22)23(28)14-24(26)29;/h4-14,20H,15-17,28H2,1-3H3;1H/q+1;/p-1/b13-12+;
InChiKey: LGBDGASXHBXNFR-UEIGIMKUSA-M

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

No synonyms found for this compound

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	carbonic anhydrase-like protein, putative	0.062	0.2224	0.7622
Loa Loa (eye worm)	hypothetical protein	0.0336	0.1173	0.1091
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0336	0.1173	0.1087
Brugia malayi	Protein kinase domain containing protein	0.0812	0.2935	0.2866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Echinococcus granulosus	carbonic anhydrase	0.0336	0.1173	0.1091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0812	0.2935	0.4091
Loa Loa (eye worm)	hypothetical protein	0.0802	0.2898	0.2839
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0045	0.0097	0.0334
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0812	0.2935	0.2876
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0802	0.2898	0.4039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0063	0.556
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0802	0.2898	0.2839
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0812	0.2935	0.2876
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0029	0.1138
Schistosoma mansoni	hypothetical protein	0.0336	0.1173	0.1087
Leishmania major	carbonic anhydrase-like protein	0.062	0.2224	1
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0164	0.0068
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0113	0.0017
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0045	0.0097	0.5
Echinococcus granulosus	carbonic anhydrase	0.0336	0.1173	0.1091
Schistosoma mansoni	serine/threonine protein kinase	0.0812	0.2935	0.2866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0021	0.0018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0021	0.0018
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0045	0.0097	0.5
Brugia malayi	RNA binding protein	0.0063	0.0164	0.0068
Echinococcus granulosus	Vam6:Vps39 protein	0.0802	0.2898	0.2839
Echinococcus multilocularis	carbonic anhydrase	0.0336	0.1173	0.1552
Schistosoma mansoni	protein kinase	0.2722	1	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0164	0.0069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0097	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.062	0.2224	0.2156
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0045	0.0097	0.0156
Schistosoma mansoni	protein kinase	0.192	0.7033	0.7004
Echinococcus granulosus	protein kinase	0.192	0.7033	0.703
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.062	0.2224	0.2148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0039	0.2387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0063	0.556
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0336	0.1173	0.1091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.003	0.1267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Schistosoma mansoni	carbonic anhydrase-related	0.0336	0.1173	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0336	0.1173	0.1091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0021	0.0018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.003	0.1267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0063	0.556
Echinococcus granulosus	carbonic anhydrase	0.0336	0.1173	0.1091
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0164	0.0068
Schistosoma mansoni	rap gtpase-activating protein	0.0802	0.2898	0.2829
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0045	0.0097	0.0156
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0336	0.1173	0.1087
Echinococcus granulosus	microtubule associated protein 2	0.0687	0.2471	0.2406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0063	0.556
Loa Loa (eye worm)	hypothetical protein	0.0802	0.2898	0.2839
Schistosoma mansoni	vam6/vps39 related	0.0802	0.2898	0.2829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.062	0.2224	0.7622
Schistosoma mansoni	protein kinase	0.0812	0.2935	0.2866
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0164	0.0069
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.062	0.2224	0.2148
Brugia malayi	MH2 domain containing protein	0.0119	0.0371	0.0277
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.2712	0.9964	1
Schistosoma mansoni	microtubule-associated protein tau	0.0687	0.2471	0.2397
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0164	0.0069
Onchocerca volvulus		0.0802	0.2898	1
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0802	0.2898	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0113	0.0017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0097	1
Echinococcus granulosus	carbonic anhydrase II	0.062	0.2224	0.2156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0021	0.0018
Brugia malayi	TAR-binding protein	0.0063	0.0164	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0802	0.2898	0.2839
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0802	0.2898	0.2829
Loa Loa (eye worm)	hypothetical protein	0.0336	0.1173	0.1091
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0164	0.0068
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0336	0.1173	0.1087
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0164	0.0068
Brugia malayi	hypothetical protein	0.0802	0.2898	0.2829
Loa Loa (eye worm)	hypothetical protein	0.2712	0.9964	1
Echinococcus multilocularis	tumor protein p63	0.0336	0.1175	0.1554
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0812	0.2935	0.2876
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0812	0.2935	0.2876
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0045	0.0097	0.0119
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0072	0.6827
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.062	0.2224	0.2156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0042	0.2856
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.062	0.2224	0.2148
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0036	0.0063	0.0217
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0045	0.0097	0.0334
Schistosoma mansoni	carbonic anhydrase-related	0.0336	0.1173	0.1087
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.192	0.7033	0.703
Brugia malayi	Temporarily assigned gene name protein 59	0.0802	0.2898	0.2829
Schistosoma mansoni	carbonic anhydrase	0.0336	0.1173	0.1087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0054	0.444
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0802	0.2898	0.2829
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0164	0.0069
Giardia lamblia	GTOR	0.0045	0.0097	0.5
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0802	0.2898	1
Echinococcus granulosus	tumor protein p63	0.0336	0.1175	0.1092
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0336	0.1173	0.1087
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0164	0.0098
Echinococcus multilocularis	carbonic anhydrase II	0.062	0.2224	0.3067
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.001	0.0033
Echinococcus multilocularis	carbonic anhydrase	0.0336	0.1173	0.1552
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0812	0.2935	0.4091
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0045	0.0097	0.0119
Schistosoma mansoni	carbonic anhydrase-related	0.0336	0.1173	0.1087
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0812	0.2935	0.4091
Toxoplasma gondii	hypothetical protein	0.0336	0.1173	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.0371	0.0278
Echinococcus multilocularis	carbonic anhydrase	0.0336	0.1173	0.1552
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0802	0.2898	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0164	0.0068
Echinococcus multilocularis	microtubule associated protein 2	0.0687	0.2471	0.3422
Schistosoma mansoni	hypothetical protein	0.0802	0.2898	0.2829
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0164	0.0068
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.0371	0.0278
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0029	0.1138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0097	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0063	0.556
Trypanosoma brucei	carbonic anhydrase-like protein	0.062	0.2224	0.7674
Schistosoma mansoni	serine/threonine protein kinase	0.0812	0.2935	0.2866
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.062	0.2224	0.2148
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0336	0.1173	0.1087
Plasmodium falciparum	carbonic anhydrase	0.0336	0.1173	0.5
Echinococcus multilocularis		0.192	0.7033	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.003	0.1267

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 17 %	Induction of weight loss in C3H/HeN mouse at 0.47 umol/kg, ip after 60 days (Rvb = 27.7 +/- 4.6 %)	ChEMBL.	22200344

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1940702

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1593256