TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.391 | Formula: C22H18N2O2
H donors: 1 H acceptors: 2 LogP: 4.11 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c2c1occ2)c1cccnc1)NCCc1ccccc1
InChi: 1S/C22H18N2O2/c25-22(24-13-10-16-5-2-1-3-6-16)20-9-8-18(17-7-4-12-23-15-17)19-11-14-26-21(19)20/h1-9,11-12,14-15H,10,13H2,(H,24,25)
InChiKey: GGFZOHPQXFYGFF-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461

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)	hypothetical protein	0.0012	0.0272	0.1012
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.163	0.6068
Onchocerca volvulus		0.0012	0.0272	1
Entamoeba histolytica	hypothetical protein	0.0012	0.0272	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.163	0.6068
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2685	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2685	1
Brugia malayi	topoisomerase	0.0012	0.0272	0.1012
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2685	1
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0012	0.0272	0.1012
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.163	0.6068
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0.0272	0.5
Schistosoma mansoni	topbp1	0.0012	0.0272	0.1012
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0272	0.1012
Brugia malayi	TAR-binding protein	0.0076	0.2685	1
Plasmodium vivax	replication factor C subunit 1, putative	0.0012	0.0272	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0272	0.5
Schistosoma mansoni	chromosome transmission fidelity factor	0.0012	0.0272	0.1012
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0.0272	0.5
Schistosoma mansoni	topbp1	0.0012	0.0272	0.1012
Brugia malayi	DKFZp564C0469 protein	0.0012	0.0272	0.1012
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0.0272	0.5
Brugia malayi	RNA binding protein	0.0076	0.2685	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0.0272	0.5
Plasmodium falciparum	replication factor C subunit 1, putative	0.0012	0.0272	0.5
Brugia malayi	hypothetical protein	0.0012	0.0272	0.1012
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0.0272	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2685	1
Chlamydia trachomatis	DNA ligase	0.0012	0.0272	0.5
Brugia malayi	Pax transcription activation domain interacting protein	0.0012	0.0272	0.1012
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0272	0.5
Schistosoma mansoni	DNA ligase IV	0.0012	0.0272	0.1012
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0272	0.1012
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2685	1
Brugia malayi	hypothetical protein	0.0012	0.0272	0.1012
Echinococcus multilocularis	replication factor c subunit 1	0.0012	0.0272	0.1012
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0012	0.0272	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2685	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.0012	0.0272	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2685	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0272	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0272	0.1012
Giardia lamblia	Replication factor C, subunit 1	0.0012	0.0272	0.5
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0012	0.0272	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.163	0.6068
Echinococcus multilocularis	nibrin	0.0012	0.0272	0.1012
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0272	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2685	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.163	0.6068
Echinococcus granulosus	nibrin	0.0012	0.0272	0.1012
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0272	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2685	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0272	0.1012
Trichomonas vaginalis	replication factor C large subunit, putative	0.0012	0.0272	0.5
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0.0272	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.163	0.6068
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0012	0.0272	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.163	0.6068
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0.0272	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.163	0.6068
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0.0272	0.5
Echinococcus granulosus	replication factor c subunit 1	0.0012	0.0272	0.1012
Treponema pallidum	DNA ligase (lig)	0.0012	0.0272	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2685	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0.0272	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0272	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.163	0.6068
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0012	0.0272	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0272	0.1012
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2685	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2139484

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 1701906