TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.612 | Formula: C29H35FN4O3
H donors: 2 H acceptors: 2 LogP: 4.14 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: Fc1cccc(c1)CCN(C(=O)OCc1ccccc1)CCO[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
InChi: 1S/C29H35FN4O3/c1-21-14-26(33-28(31)15-21)17-24-18-32-19-27(24)36-13-12-34(11-10-22-8-5-9-25(30)16-22)29(35)37-20-23-6-3-2-4-7-23/h2-9,14-16,24,27,32H,10-13,17-20H2,1H3,(H2,31,33)/t24-,27+/m1/s1
InChiKey: AMGDBQDOQXQKMM-SQHAQQRYSA-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
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.1662	0.1662
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Toxoplasma gondii	peptidase, M28 family protein	0.0058	0.1509	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0108	0.0108
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0058	0.1509	0.1416
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0058	0.1509	0.1416
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0732	0.0582
Schistosoma mansoni	nicalin (M28 family)	0.0058	0.1509	0.1509
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Loa Loa (eye worm)	leucyl aminopeptidase	0.0058	0.1509	0.1372
Schistosoma mansoni	cpg binding protein	0.0031	0.0779	0.0779
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0058	0.1509	0.1509
Brugia malayi	FXNA	0.0058	0.1509	0.1375
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0058	0.1509	0.1416
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0058	0.1509	0.5
Toxoplasma gondii	hypothetical protein	0.0058	0.1509	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0362	1	1
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0058	0.1509	0.1509
Leishmania major	hypothetical protein, conserved	0.0058	0.1509	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.009	0.0579
Echinococcus multilocularis	cpg binding protein	0.0031	0.0779	0.0678
Onchocerca volvulus	Fxna peptidase homolog	0.0058	0.1509	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1509	0.1372
Trypanosoma brucei	glutaminyl cyclase, putative	0.0058	0.1509	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.009	0.0579
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0058	0.1509	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.1509	1
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0362	1	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0058	0.1509	0.1416
Trichomonas vaginalis	helicase, putative	0.0007	0.009	0.0579
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0362	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1509	0.1372
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0058	0.1509	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.1509	1
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0058	0.1509	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0159	0.0051
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Onchocerca volvulus		0.0058	0.1509	0.0838
Brugia malayi	leucyl aminopeptidase	0.0058	0.1509	0.1375
Schistosoma mansoni	cpg binding protein	0.0031	0.0779	0.0779
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0362	1	1
Onchocerca volvulus	Fxna peptidase homolog	0.0058	0.1509	0.0838
Brugia malayi	nicalin	0.0058	0.1509	0.1375
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0362	1	1
Echinococcus granulosus	cpg binding protein	0.0031	0.0779	0.0678
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Leishmania major	glutaminyl cyclase, putative	0.0058	0.1509	0.5
Brugia malayi	CXXC zinc finger family protein	0.003	0.0732	0.0586
Mycobacterium ulcerans	hypothetical protein	0.0058	0.1509	0.5
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Onchocerca volvulus	Fxna peptidase homolog	0.0058	0.1509	0.0838
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.1509	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0058	0.1509	0.1416
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0058	0.1509	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.009	0.0579
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0159	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1509	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1509	0.1372
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0058	0.1509	0.1509
Schistosoma mansoni	cpg binding protein	0.003	0.0732	0.0732
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0021	0.0021
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.009	0.0579
Mycobacterium tuberculosis	Conserved protein	0.0058	0.1509	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Cp (ADMET)	= 0.49 uM	Plasma concentration in mouse at 10 umol/g, ip	ChEMBL.	19796958
Drug uptake (ADMET)	= 9 nM	Drug level in mouse brain at 10 umol/g, ip	ChEMBL.	19796958

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: CHEMBL593989

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1087641