TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.414 | Formula: C21H21FN4O5
H donors: 2 H acceptors: 5 LogP: 1.55 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CNC(=O)c1cn2CC3N(CCCN3C(=O)c2c(c1=O)O)C(=O)C
InChi: 1S/C21H21FN4O5/c1-12(27)25-7-2-8-26-16(25)11-24-10-15(18(28)19(29)17(24)21(26)31)20(30)23-9-13-3-5-14(22)6-4-13/h3-6,10,16,29H,2,7-9,11H2,1H3,(H,23,30)
InChiKey: OIZWVVIAOFODJX-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

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
Echinococcus multilocularis	neuropeptide receptor A26	0.0537	0.4145	0.4145
Echinococcus granulosus	dual specificity mitogen activated protein	0.1237	1	1
Echinococcus granulosus	neuropeptide receptor A26	0.0537	0.4145	0.4145
Echinococcus multilocularis	dual specificity mitogen activated protein	0.1237	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0205	0.0205
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0042	0	0.5
Schistosoma mansoni	hypothetical protein	0.0197	0.1297	0.1297
Echinococcus multilocularis	neuropeptide s receptor	0.0537	0.4145	0.4145
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0205	0.0205
Mycobacterium leprae	conserved hypothetical protein	0.0042	0	0.5
Echinococcus multilocularis	geminin	0.0197	0.1297	0.1297
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0205	0.0205
Mycobacterium leprae	Probable lipase LipE	0.0042	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0042	0	0.5
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0205	0.0205
Toxoplasma gondii	ABC1 family protein	0.0042	0	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0	0.5
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.1237	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0	0.5
Schistosoma mansoni	protein kinase	0.1237	1	1
Brugia malayi	TAR-binding protein	0.0066	0.0205	0.0205
Onchocerca volvulus		0.0042	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0205	0.0205
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0205	0.0205
Brugia malayi	RNA binding protein	0.0066	0.0205	0.0205
Mycobacterium ulcerans	lipase LipD	0.0042	0	0.5
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.1237	1	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0	0.5
Onchocerca volvulus		0.0042	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0205	0.0205
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0205	0.0205
Mycobacterium ulcerans	beta-lactamase	0.0042	0	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0267	0.1886	1
Trichomonas vaginalis	esterase, putative	0.0042	0	0.5
Schistosoma mansoni	hypothetical protein	0.0197	0.1297	0.1297
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0205	0.0205
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0205	0.0205
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0205	0.0205
Echinococcus granulosus	neuropeptide s receptor	0.0537	0.4145	0.4145
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0	0.5
Onchocerca volvulus		0.0042	0	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0	0.5
Echinococcus granulosus	geminin	0.0197	0.1297	0.1297

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 200000 nM	Cytotoxicity against human MT4 cells assessed as growth inhibition after 4 days by MTT assay	ChEMBL.	23316884

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: CHEMBL2314676

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 1740729