TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.241 | Formula: C25H34Fe2N2
H donors: 2 H acceptors: 0 LogP: 5.47 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C(NCC1=CC=CC1)CCNCC1=CC=CC1.C1C=CC=C1.C1C=CC=C1.[Fe].[Fe]
InChi: 1S/C15H22N2.2C5H6.2Fe/c1-2-7-14(6-1)12-16-10-5-11-17-13-15-8-3-4-9-15;2*1-2-4-5-3-1;;/h1-4,6,8,16-17H,5,7,9-13H2;2*1-4H,5H2;;
InChiKey: TWHCYVRXLYSDOM-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)	Notch2	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0282	0.161	0.161
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Onchocerca volvulus	Neurogenic locus notch homolog	0.0154	0.0068	0.0068
Brugia malayi	Trypsin family protein	0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.098	1	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0184	0.043	0.0364
Brugia malayi	Protein kinase domain containing protein	0.0517	0.4442	0.4442
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0184	0.043	0.0805
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0282	0.161	0.161
Onchocerca volvulus		0.0184	0.043	0.043
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0527	0.456	0.4523
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0184	0.043	0.0364
Brugia malayi	Trypsin family protein	0.0184	0.043	0.043
Onchocerca volvulus		0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0517	0.4442	0.4442
Brugia malayi	Trypsin family protein	0.0184	0.043	0.043
Echinococcus multilocularis	Mastin	0.0527	0.456	1
Schistosoma mansoni	hypothetical protein	0.0184	0.043	0.0364
Brugia malayi	Calcium binding EGF domain containing protein	0.0282	0.161	0.161
Echinococcus granulosus	transmembrane protease serine 3	0.0184	0.043	0.0805
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Toxoplasma gondii	kringle domain-containing protein	0.0517	0.4442	1
Onchocerca volvulus		0.0154	0.0068	0.0068
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0282	0.161	0.161
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Echinococcus multilocularis	tissue type plasminogen activator	0.0517	0.4442	0.9737
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0184	0.043	0.043
Onchocerca volvulus		0.0184	0.043	0.043
Mycobacterium ulcerans	hypothetical protein	0.0184	0.043	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Onchocerca volvulus		0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	Calcium binding EGF domain containing protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	notch protein	0.0154	0.0068	0.0068
Onchocerca volvulus	Putative cubilin	0.0154	0.0068	0.0068
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.098	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0184	0.043	0.0364
Brugia malayi	Cadherin domain containing protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0282	0.161	0.161
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0282	0.161	0.161
Loa Loa (eye worm)	hypothetical protein	0.098	1	1
Echinococcus granulosus	Mastin	0.0527	0.456	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Echinococcus multilocularis	Tolloid protein 1	0.0282	0.161	0.3434
Echinococcus granulosus	Tolloid protein 1	0.0282	0.161	0.3434
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Echinococcus multilocularis	transmembrane protease serine 3	0.0184	0.043	0.0805
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0282	0.161	0.161
Echinococcus granulosus	laminin	0.0282	0.161	0.3434
Echinococcus multilocularis	enteropeptidase	0.0527	0.456	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Onchocerca volvulus		0.0154	0.0068	0.0068
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0282	0.161	0.161
Loa Loa (eye worm)	hypothetical protein	0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Brugia malayi	Calcium binding EGF domain containing protein	0.0154	0.0068	0.0068
Onchocerca volvulus		0.098	1	1
Onchocerca volvulus		0.0796	0.7792	0.7792
Loa Loa (eye worm)	hypothetical protein	0.0282	0.161	0.161
Echinococcus granulosus	enteropeptidase	0.0527	0.456	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.098	1	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0282	0.161	0.3625
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Onchocerca volvulus		0.0184	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	Kringle domain containing protein	0.0517	0.4442	0.4442
Onchocerca volvulus	Slit protein homolog	0.0154	0.0068	0.0068
Brugia malayi	Calcium binding EGF domain containing protein	0.0154	0.0068	0.0068
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0282	0.161	0.1553
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	Muscle positioning protein 4	0.0154	0.0068	0.0068
Schistosoma mansoni	hypothetical protein	0.0517	0.4442	0.4404
Echinococcus granulosus	tissue type plasminogen activator	0.0517	0.4442	0.9737
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Brugia malayi	GCC2 and GCC3 family protein	0.0154	0.0068	0.0068
Brugia malayi	hypothetical protein	0.0184	0.043	0.043
Loa Loa (eye worm)	TK/ROR protein kinase	0.0517	0.4442	0.4442
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0184	0.043	0.043
Echinococcus multilocularis	fibrillin 1	0.0282	0.161	0.3434
Brugia malayi	notch-like transmembrane receptor	0.0154	0.0068	0.0068
Toxoplasma gondii	PAN domain-containing protein	0.0428	0.3369	0.7585
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Echinococcus multilocularis	glycoprotein Antigen 5	0.0527	0.456	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.161	0.161
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0517	0.4442	0.5
Onchocerca volvulus		0.0154	0.0068	0.0068
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0184	0.043	0.0805
Leishmania major	hypothetical protein, conserved	0.0517	0.4442	0.5
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Brugia malayi	EGF-like domain containing protein	0.0154	0.0068	0.0068
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0184	0.043	0.0805
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Trypanosoma cruzi	hypothetical protein, conserved	0.0517	0.4442	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0428	0.3369	0.7585
Brugia malayi	Fibulin-1 precursor	0.0282	0.161	0.161
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068
Schistosoma mansoni	cercarial elastase (S01 family)	0.0184	0.043	0.0364
Schistosoma mansoni	hypothetical protein	0.0184	0.043	0.0364
Brugia malayi	Trypsin-like protease protein 5	0.0184	0.043	0.043
Plasmodium falciparum	cysteine repeat modular protein 1	0.0517	0.4442	0.5
Echinococcus granulosus	glycoprotein Antigen 5	0.0527	0.456	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0184	0.043	0.0805
Loa Loa (eye worm)	trypsin family protein	0.0184	0.043	0.043
Brugia malayi	Delta serrate ligand family protein	0.0154	0.0068	0.0068
Onchocerca volvulus		0.0184	0.043	0.043
Schistosoma mansoni	egf-like domain protein	0.0282	0.161	0.1553
Giardia lamblia	High cysteine protein	0.0154	0.0068	0.5
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0282	0.161	0.3625
Brugia malayi	Cadherin domain containing protein	0.0154	0.0068	0.0068
Toxoplasma gondii	EGF family domain-containing protein	0.0154	0.0068	0.0153
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0184	0.043	0.0364
Onchocerca volvulus		0.0517	0.4442	0.4442
Onchocerca volvulus		0.0154	0.0068	0.0068
Echinococcus multilocularis	laminin	0.0282	0.161	0.3434
Onchocerca volvulus	Arrow homolog	0.0282	0.161	0.161
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0184	0.043	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0068	0.0068

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 8 ug ml-1	In vitro minimum inhibitory concentration measured against Mycobacterium tuberculosis H37Rv strain	ChEMBL.	15837313

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: 425763

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 375426