TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 290.362 | Formula: C18H18N4
H donors: 0 H acceptors: 2 LogP: 3.7 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc2c(c1)n(CCCCn1cncn1)c1c2cccc1
InChi: 1S/C18H18N4/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)22(17)12-6-5-11-21-14-19-13-20-21/h1-4,7-10,13-14H,5-6,11-12H2
InChiKey: GWJIJMMNGANCHL-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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0267	0.1288
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0267	0.1108
Trichomonas vaginalis	conserved hypothetical protein	0.1064	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.015	0.0201
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0116	0.0907	0.4252
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0116	0.0907	0.4252
Schistosoma mansoni	hypothetical protein	0.0116	0.0907	0.1377
Loa Loa (eye worm)	hypothetical protein	0.0105	0.08	0.3854
Schistosoma mansoni	hypothetical protein	0.0071	0.0483	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0907	0.4369
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0214	0.1846	0.8872
Echinococcus granulosus	carbonic anhydrase	0.0116	0.0907	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0217	0.1043
Toxoplasma gondii	hypothetical protein	0.0116	0.0907	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.03	0.2672	0.5
Schistosoma mansoni	bromodomain containing protein	0.0065	0.0419	0.0637
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0019	0.0029
Echinococcus multilocularis	carbonic anhydrase	0.0116	0.0907	0.1352
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.1846	0.2803
Chlamydia trachomatis	sulfate transporter	0.0034	0.0122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0174	0.0841
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0116	0.0907	0.4252
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0.1201	0.4897
Loa Loa (eye worm)	carbonic anhydrase 3	0.0214	0.1846	0.8895
Echinococcus granulosus	GPCR family 2	0.0033	0.0114	0.0146
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0214	0.1846	0.8895
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0114	0.0146
Onchocerca volvulus	Putative sulfate transporter	0.0213	0.1836	0.5
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0114	0.0146
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0267	0.0378
Schistosoma mansoni	hypothetical protein	0.0033	0.0114	0.0174
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0114	0.0146
Leishmania major	carbonic anhydrase-like protein	0.0214	0.1846	1
Mycobacterium leprae	Probable transmembrane transport protein	0.0246	0.2152	1
Schistosoma mansoni	carbonic anhydrase	0.0116	0.0907	0.1377
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0114	0.0146
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0483	0.2167
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0297	0.2644	0.1737
Brugia malayi	Bromodomain containing protein	0.0039	0.0174	0.0648
Trypanosoma brucei	carbonic anhydrase-like protein	0.0214	0.1846	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0114	0.0174
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0114	0.0355
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0116	0.0907	0.4252
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.03	0.2672	1
Onchocerca volvulus		0.0213	0.1836	0.5
Plasmodium vivax	sulfate transporter, putative	0.0034	0.0122	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.1846	0.2803
Echinococcus granulosus	carbonic anhydrase	0.0116	0.0907	0.1352
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0114	0.0355
Brugia malayi	Bromodomain containing protein	0.0077	0.0535	0.2423
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	0.1846	1
Echinococcus multilocularis	carbonic anhydrase	0.0116	0.0907	0.1352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0267	0.0378
Mycobacterium ulcerans	carbonic anhydrase	0.0051	0.0289	0.0169
Echinococcus multilocularis	carbonic anhydrase	0.0116	0.0907	0.1352
Schistosoma mansoni	carbonic anhydrase-related	0.0116	0.0907	0.1377
Echinococcus granulosus	carbonic anhydrase	0.0116	0.0907	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0907	0.4369
Echinococcus multilocularis	microtubule associated protein 2	0.0708	0.6585	1
Plasmodium falciparum	carbonic anhydrase	0.0116	0.0907	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.08	0.3727
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0238	0.2075	1
Echinococcus granulosus	microtubule associated protein 2	0.0708	0.6585	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0114	0.0551
Schistosoma mansoni	hypothetical protein	0.0033	0.0114	0.0174
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0267	0.0378
Treponema pallidum	fructose-bisphosphate aldolase	0.03	0.2672	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	0.1846	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0198	0.0953
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0.1201	0.1093
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.08	0.3854
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0246	0.2152	0.1144
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0114	0.0551
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.08	0.3727
Schistosoma mansoni	hypothetical protein	0.0033	0.0114	0.0174
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0267	0.0378
Schistosoma mansoni	carbonic anhydrase	0.0051	0.0289	0.0439
Trichomonas vaginalis	conserved hypothetical protein	0.1064	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0116	0.0907	0.1377
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0116	0.0907	0.4369
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0483	0.2325
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0267	0.0406
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0267	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0493	0.2374
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0214	0.1846	0.8872
Echinococcus granulosus	carbonic anhydrase II	0.0214	0.1846	0.2783
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0384	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0907	0.4369
Brugia malayi	follicle stimulating hormone receptor	0.0238	0.2075	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0114	0.0146
Schistosoma mansoni	carbonic anhydrase-related	0.0116	0.0907	0.1377
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0267	0.0406
Schistosoma mansoni	microtubule-associated protein tau	0.0708	0.6585	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0384	0.0557
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.03	0.2672	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0116	0.0907	0.4252
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.015	0.0201
Echinococcus multilocularis	carbonic anhydrase II	0.0214	0.1846	0.2783
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1013	0.9508	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC50 (functional)	= 2 ug ml-1	Antifungal activity against Candida albicans ATCC 76615 after 24 hrs by two fold serial dilution method	ChEMBL.	20176480
MIC50 (functional)	= 32 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by two fold serial dilution method	ChEMBL.	20176480

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: CHEMBL1077327

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1110526