TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 263.291 | Formula: C17H13NO2
H donors: 1 H acceptors: 2 LogP: 2.77 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C(=C/1\C(=O)Nc2c1cccc2)/C)c1ccccc1
InChi: 1S/C17H13NO2/c1-11(16(19)12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)18-17(15)20/h2-10H,1H3,(H,18,20)/b15-11-
InChiKey: IZHRWADDMAGVDU-PTNGSMBKSA-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
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.025	0.2973	0.3029
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.025	0.2973	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0437	0.0496
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.025	0.2973	0.5
Brugia malayi	Sema domain containing protein	0.0215	0.2402	0.2348
Loa Loa (eye worm)	sema domain-containing protein	0.0215	0.2402	0.2727
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Echinococcus multilocularis	hypothetical protein	0.0215	0.2402	0.2727
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0216	0.2413	0.274
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.025	0.2973	1
Trichomonas vaginalis	fk506-binding protein, putative	0.025	0.2973	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.025	0.2973	0.3708
Echinococcus granulosus	semaphorin 5B	0.0215	0.2402	0.2555
Echinococcus multilocularis	plexin a4	0.0609	0.8808	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.025	0.2973	0.5
Loa Loa (eye worm)	hypothetical protein	0.0216	0.2413	0.274
Schistosoma mansoni	immunophilin	0.0216	0.2413	0.289
Echinococcus multilocularis	fk506 binding protein	0.025	0.2973	0.3375
Entamoeba histolytica	tyrosin kinase, putative	0.0124	0.0928	0.1938
Brugia malayi	hypothetical protein	0.0215	0.2402	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Schistosoma mansoni	plexin	0.03	0.3778	0.4885
Schistosoma mansoni	hypothetical protein	0.0215	0.2402	0.2874
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Schistosoma mansoni	hypothetical protein	0.0215	0.2402	0.2874
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0216	0.2413	0.2567
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.025	0.2973	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0189	0.1983	0.0984
Schistosoma mansoni	hypothetical protein	0.03	0.3778	0.4885
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.025	0.2973	0.5
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.025	0.2973	0.3375
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0437	0.0496
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.025	0.2973	0.3029
Echinococcus granulosus	transcription factor collier	0.0094	0.0437	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0437	0.0496
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.025	0.2973	0.5
Brugia malayi	Plexin repeat family protein	0.0515	0.7275	0.8169
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0437	0.0496
Echinococcus multilocularis	exocyst complex component 2	0.0094	0.0437	0.0496
Brugia malayi	hypothetical protein	0.0215	0.2402	0.2348
Echinococcus granulosus	exocyst complex component 2	0.0094	0.0437	0.0465
Brugia malayi	plexin A	0.0609	0.8808	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.025	0.2973	0.3375
Schistosoma mansoni	semaphorin 5-related	0.0215	0.2402	0.2874
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.025	0.2973	1
Trichomonas vaginalis	immunophilin, putative	0.025	0.2973	1
Loa Loa (eye worm)	sema domain-containing protein	0.0215	0.2402	0.2727
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.025	0.2973	0.5
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.025	0.2973	0.5
Onchocerca volvulus		0.0515	0.7275	1
Echinococcus granulosus	plexin a4	0.0609	0.8808	0.9369
Brugia malayi	Sema domain containing protein	0.0215	0.2402	0.2348
Entamoeba histolytica	protein kinase domain containing protein	0.0124	0.0928	0.1938
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.025	0.2973	0.5
Leishmania major	peptidylprolyl isomerase-like protein	0.025	0.2973	0.5
Leishmania major	fk506-binding protein 1-like protein	0.025	0.2973	0.5
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.025	0.2973	0.5
Loa Loa (eye worm)	FKBP5 protein	0.025	0.2973	0.3375
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.025	0.2973	0.3162
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.025	0.2973	0.5
Loa Loa (eye worm)	hypothetical protein	0.03	0.3778	0.4289
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Echinococcus multilocularis	transcription factor collier	0.0094	0.0437	0.0496
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.025	0.2973	0.5
Onchocerca volvulus		0.0215	0.2402	0.1698
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.025	0.2973	1
Schistosoma mansoni	immunophilin	0.025	0.2973	0.3708
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0246	0.2907	0.295
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2402	0.2727
Echinococcus granulosus	semaphorin 1A	0.0215	0.2402	0.2555
Schistosoma mansoni	immunophilin	0.025	0.2973	0.3708
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0246	0.2907	0.33
Loa Loa (eye worm)	hypothetical protein	0.0515	0.7275	0.826
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.025	0.2973	0.3162
Loa Loa (eye worm)	plexin A	0.0609	0.8808	1
Echinococcus multilocularis	semaphorin 5B	0.0215	0.2402	0.2727
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0646	0.9401	1
Schistosoma mansoni	plexin	0.0515	0.7275	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 39 %	Competitive inhibition of recombinant TAK1-TAB1 assessed as [33P]gamma-ATP incorporation into substrate histone H1 peptide at 10 uM by filter plate assay	ChEMBL.	21316225

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: CHEMBL1761752

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 1514094