TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.365 | Formula: C20H26Cl2N6O2--
H donors: 3 H acceptors: 5 LogP: 4.06 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC1CCN(CC1)CCCCn1cnc2c1nc(Nc1ccccc1)nc2O.[Cl-].[Cl-]
InChi: 1S/C20H26N6O2.2ClH/c27-16-8-12-25(13-9-16)10-4-5-11-26-14-21-17-18(26)23-20(24-19(17)28)22-15-6-2-1-3-7-15;;/h1-3,6-7,14,16,27H,4-5,8-13H2,(H2,22,23,24,28);2*1H/p-2
InChiKey: UNQOQBMLZFRNDI-UHFFFAOYSA-L

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
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0078	0.0176
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0027	0.009
Brugia malayi	Heterochromatin protein 1	0.0142	0.1351	0.4635
Loa Loa (eye worm)	glutaminase 2	0.0264	0.2915	1
Brugia malayi	MH2 domain containing protein	0.0115	0.1006	0.345
Schistosoma mansoni	hypothetical protein	0.0268	0.2964	0.9148
Loa Loa (eye worm)	hypothetical protein	0.0203	0.2128	0.7274
Echinococcus multilocularis	chromobox protein 1	0.0142	0.1351	0.1351
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0361	0.1219
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0064	0.0349	0.1114
Trichomonas vaginalis	chromobox protein, putative	0.0086	0.0626	0.2076
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0361	0.1115
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0027	0.0083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0701	0.2163
Brugia malayi	beta-lactamase	0.0039	0.0027	0.0092
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0027	0.0092
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0027	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0142	0.1351	0.4585
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.1006	0.3389
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0203	0.2128	0.7299
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0701	0.0701
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0078	0.0176
Schistosoma mansoni	hypothetical protein	0.0064	0.0349	0.1076
Toxoplasma gondii	ABC1 family protein	0.0039	0.0027	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0289	0.324	1
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0361	0.1158
Brugia malayi	chromobox protein homolog 3	0.008	0.0549	0.1882
Loa Loa (eye worm)	hypothetical protein	0.015	0.1457	0.4952
Onchocerca volvulus		0.015	0.1457	1
Mycobacterium ulcerans	glutaminase	0.0264	0.2915	1
Trichomonas vaginalis	chromobox protein, putative	0.0142	0.1351	0.4585
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0361	0.1158
Schistosoma mansoni	patched 1	0.0043	0.0078	0.024
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.273	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0701	0.2404
Echinococcus multilocularis	expressed conserved protein	0.0094	0.0735	0.0735
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0361	0.1115
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0268	0.2964	0.2964
Schistosoma mansoni	hypothetical protein	0.0064	0.0349	0.1076
Schistosoma mansoni	hypothetical protein	0.0041	0.0058	0.0178
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0064	0.0349	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0328	0.1041
Schistosoma mansoni	chromobox protein	0.0142	0.1351	0.417
Schistosoma mansoni	hypothetical protein	0.0139	0.1304	0.4025
Loa Loa (eye worm)	heterochromatin protein 1	0.0142	0.1351	0.4585
Echinococcus multilocularis	protein patched	0.0043	0.0078	0.0078
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0027	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.1626	0.502
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0027	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.01	0.0813	0.2788
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0078	0.0176
Schistosoma mansoni	hypothetical protein	0.0041	0.0058	0.0178
Giardia lamblia	Deoxynucleoside kinase	0.0455	0.536	0.5
Leishmania major	hypothetical protein, conserved	0.0039	0.0027	0.5
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0027	0.5
Echinococcus granulosus	chromobox protein 1	0.0142	0.1351	0.4558
Schistosoma mansoni	hypothetical protein	0.0164	0.1626	0.502
Echinococcus granulosus	GPCR family 2	0.0064	0.0349	0.1176
Brugia malayi	RNA binding protein	0.0065	0.0361	0.1239
Echinococcus granulosus	Niemann Pick C1 protein	0.0143	0.1365	0.4606
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0202	0.0607
Schistosoma mansoni	hypothetical protein	0.0041	0.0058	0.0178
Echinococcus multilocularis	chromobox protein 1	0.0142	0.1351	0.1351
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0078	0.0262
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0027	0.0083
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0361	0.1115
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0086	0.0626	0.4192
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.0549	0.1807
Brugia malayi	hypothetical protein	0.015	0.1457	0.4998
Echinococcus multilocularis	Niemann Pick C1 protein	0.0143	0.1365	0.1365
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0701	0.0701
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0027	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0813	0.2721
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0078	0.0262
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0027	0.0027
Schistosoma mansoni	hypothetical protein	0.0064	0.0349	0.1076
Echinococcus multilocularis	geminin	0.0164	0.1626	0.1626
Trichomonas vaginalis	glutaminase, putative	0.0264	0.2915	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0361	0.1239
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0701	0.2334
Brugia malayi	latrophilin 2 splice variant baaae	0.0139	0.1304	0.4474
Loa Loa (eye worm)	glutaminase	0.0264	0.2915	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0361	0.1115
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0701	0.2364
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0268	0.2964	1
Echinococcus granulosus	geminin	0.0164	0.1626	0.5487
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0289	0.324	0.324
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0701	0.2163
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.01	0.0813	1
Brugia malayi	Latrophilin receptor protein 2	0.0064	0.0349	0.1196
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.008	0.0549	0.3649
Echinococcus multilocularis	Niemann Pick C1 protein	0.01	0.0813	0.0813
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.025	0.0772
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0203	0.2128	0.7299
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0203	0.2128	0.7274
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0361	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0349	0.1114
Brugia malayi	CHE-14 protein	0.0043	0.0078	0.0266
Brugia malayi	beta-lactamase family protein	0.0039	0.0027	0.0092
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0156	0.0156
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0361	0.1158
Schistosoma mansoni	hypothetical protein	0.0041	0.0058	0.0178
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0064	0.0349	0.1176
Trichomonas vaginalis	chromobox protein, putative	0.0086	0.0626	0.2076
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0361	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1304	0.4423
Brugia malayi	beta-lactamase family protein	0.0039	0.0027	0.0092
Echinococcus granulosus	chromobox protein 1	0.0142	0.1351	0.4558
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0064	0.0349	0.0349
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0078	0.0078
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0064	0.0349	0.0349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0701	0.2163
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0701	0.2364
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.0549	0.1807
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0102	0.0833	0.257
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0064	0.0349	0.1176
Brugia malayi	TAR-binding protein	0.0065	0.0361	0.1239
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.025	0.0772
Loa Loa (eye worm)	hypothetical protein	0.008	0.0549	0.1807
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.1006	0.3389
Onchocerca volvulus		0.0063	0.0328	0.2103
Schistosoma mansoni	hypothetical protein	0.0064	0.0349	0.1076
Schistosoma mansoni	thyroid hormone receptor	0.0289	0.324	1
Echinococcus granulosus	Niemann Pick C1 protein	0.01	0.0813	0.2742
Brugia malayi	glutaminase DH11.1	0.0264	0.2915	1
Schistosoma mansoni	chromobox protein	0.0142	0.1351	0.417
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0027	0.5
Schistosoma mansoni	glutaminase	0.0264	0.2915	0.8996
Echinococcus multilocularis	GPCR, family 2	0.0064	0.0349	0.0349
Echinococcus granulosus	expressed conserved protein	0.0094	0.0735	0.2479

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.71 uM	Inhibitory concentration against herpes simplex virus type 2 thymidine kinase	ChEMBL.	15916444
IC50 (binding)	= 8.2 uM	Inhibitory concentration against herpes simplex virus type 1 thymidine kinase	ChEMBL.	15916444

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: 423119

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 337912