TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.612 | Formula: C28H36N4
H donors: 1 H acceptors: 1 LogP: 5.05 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCCNCc1ncc2c(c1)c1ccccc1n2CCCc1ccccc1)CC
InChi: 1S/C28H36N4/c1-3-31(4-2)18-11-17-29-21-24-20-26-25-15-8-9-16-27(25)32(28(26)22-30-24)19-10-14-23-12-6-5-7-13-23/h5-9,12-13,15-16,20,22,29H,3-4,10-11,14,17-19,21H2,1-2H3
InChiKey: MTWKYGNTJHSKAN-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

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
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0555	0.0761
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0292	0.0384
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0555	0.1048
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0482	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1043	0.146
Schistosoma mansoni	alpha glucosidase	0.0037	0.0555	0.0911
Schistosoma mansoni	alpha-glucosidase	0.0143	0.5849	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2121	0.3029
Onchocerca volvulus		0.0035	0.0482	0.1315
Loa Loa (eye worm)	RNA binding protein	0.0129	0.516	0.7368
Brugia malayi	beta-lactamase	0.0035	0.0482	0.0657
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0555	0.1048
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.1175	1
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0292	0.0384
Brugia malayi	TAR-binding protein	0.0129	0.516	0.7359
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Brugia malayi	hypothetical protein	0.0032	0.0304	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1175	0.1678
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0482	0.5
Schistosoma mansoni	hypothetical protein	0.0068	0.2121	0.36
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0292	0.0384
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.7003	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.1175	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1043	0.1489
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.516	0.7359
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0555	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0555	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0292	0.0384
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0482	0.0787
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0482	0.0689
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0024	0.0034
Schistosoma mansoni	hypothetical protein	0.0032	0.0292	0.046
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0292	0.0384
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0482	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1043	0.1749
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.1175	0.5
Mycobacterium ulcerans	lipase LipD	0.0035	0.0482	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.2121	0.3005
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.516	0.8817
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0166	0.7003	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0166	0.7003	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1043	0.146
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0555	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.1175	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0555	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0292	0.046
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0555	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.1175	1
Brugia malayi	hypothetical protein	0.0049	0.1175	0.1649
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.1175	0.5
Echinococcus granulosus	tar DNA binding protein	0.0129	0.516	0.7359
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0024	0.0034
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0482	0.0689
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1043	0.146
Onchocerca volvulus		0.0035	0.0482	0.1315
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0555	1
Onchocerca volvulus		0.0035	0.0482	0.1315
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.516	0.7359
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0555	0.1048
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0482	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0482	0.0657
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0555	0.0761
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0292	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0024	0.0034
Echinococcus granulosus	lysosomal alpha glucosidase	0.0166	0.7003	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0555	0.0761
Schistosoma mansoni	alpha-glucosidase	0.0143	0.5849	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0555	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0292	0.046
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0555	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0482	0.0787
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0482	0.0657
Schistosoma mansoni	hypothetical protein	0.0032	0.0292	0.046
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.1175	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.3697	0.5279
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.516	0.8817
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1043	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0555	0.1048
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0482	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.516	0.8817
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0555	0.0792
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.3697	0.5263
Brugia malayi	beta-lactamase family protein	0.0035	0.0482	0.0657
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0555	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.516	0.7368
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0482	0.0657
Echinococcus granulosus	GPCR family 2	0.0032	0.0292	0.0384
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0292	0.0384
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0482	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.3697	0.5279
Leishmania major	hypothetical protein, conserved	0.0049	0.1175	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0482	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0292	0.0417
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1043	0.146
Brugia malayi	RNA binding protein	0.0129	0.516	0.7359
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0555	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1043	0.146
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.516	0.8817
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0482	0.0689
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1043	0.1749
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0292	0.0417
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.7003	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.3697	0.5263
Onchocerca volvulus		0.0096	0.3509	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.516	0.8817
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.516	0.7368
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0555	1
Trypanosoma brucei	glucosidase, putative	0.0037	0.0555	0.1048

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.6 uM	Cytotoxicity against human HT-29 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 3.8 uM	Cytotoxicity against human HepG2 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 4.8 uM	Cytotoxicity against human KB cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 5.1 uM	Cytotoxicity against human 769-P cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 7.7 uM	Cytotoxicity against human 22Rv1 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 8.3 uM	Cytotoxicity against human 786-0 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 8.9 uM	Cytotoxicity against human A375 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 13.1 uM	Cytotoxicity against human OS-RC2 cells by MTT assay	ChEMBL.	20627721
IC50 (functional)	= 13.8 uM	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	20627721

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20627721

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: CHEMBL1170814

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1138925