TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.426 | Formula: C22H22FN3O4
H donors: 2 H acceptors: 3 LogP: 2.91 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@H](Cc1ccc(cc1F)c1ccc(o1)C(=O)OC)NC(=O)[C@H]1N[C@H]2C[C@@H]1CC2
InChi: 1S/C22H22FN3O4/c1-29-22(28)19-7-6-18(30-19)13-3-2-12(17(23)10-13)8-16(11-24)26-21(27)20-14-4-5-15(9-14)25-20/h2-3,6-7,10,14-16,20,25H,4-5,8-9H2,1H3,(H,26,27)/t14-,15+,16-,20-/m0/s1
InChiKey: DOSFIFURJGVDGZ-QOIOWGMHSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	cathepsin C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Dipeptidyl-peptidase I precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium yoelii	cathepsin c precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Cryptosporidium parvum	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium yoelii	Homo sapiens P3ECSL-related	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium knowlesi	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Toxoplasma gondii	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Neospora caninum	hypothetical protein	Get druggable targets OG5_130494	All targets in OG5_130494
Toxoplasma gondii	cathepsin CPC1	Get druggable targets OG5_130494	All targets in OG5_130494
Babesia bovis	cathepsin C precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma japonicum	ko:K01275 cathepsin C [EC3.4.14.1], putative	Get druggable targets OG5_130494	All targets in OG5_130494
Schistosoma japonicum	Cathepsin C precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium knowlesi	dipeptidyl aminopeptidase 2, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium falciparum	dipeptidyl aminopeptidase 1	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium falciparum	dipeptidyl aminopeptidase 2	Get druggable targets OG5_130494	All targets in OG5_130494
Babesia bovis	preprocathepsin c precursor, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Theileria parva	cathepsin C, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Cryptosporidium hominis	preprocathepsin c precursor	Get druggable targets OG5_130494	All targets in OG5_130494
Theileria parva	cathepsin C, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium berghei	dipeptidyl aminopeptidase 1, putative	Get druggable targets OG5_130494	All targets in OG5_130494
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	Get druggable targets OG5_130494	All targets in OG5_130494
Plasmodium berghei	dipeptidyl aminopeptidase 2	Get druggable targets OG5_130494	All targets in OG5_130494

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	cathepsin C	141 aa	152 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0143	0.3886	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Echinococcus granulosus	nAChR subunit	0.0091	0.0275	0.5
Echinococcus multilocularis	nAChR subunit	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0091	0.0275	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0091	0.0275	0.5
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0091	0.0275	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0091	0.0275	0.5
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0091	0.0275	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0091	0.0275	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Onchocerca volvulus		0.0091	0.0275	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0091	0.0275	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0091	0.0275	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0091	0.0275	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0091	0.0275	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0091	0.0275	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.023	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Onchocerca volvulus		0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0091	0.0275	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Echinococcus granulosus	glycine receptor subunit beta	0.0091	0.0275	0.5
Toxoplasma gondii	cathepsin CPC1	0.023	1	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.023	1	1
Onchocerca volvulus		0.0091	0.0275	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0091	0.0275	0.5
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0091	0.0275	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0091	0.0275	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0091	0.0275	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0091	0.0275	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0091	0.0275	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0091	0.0275	0.5
Brugia malayi	Cation transporter family protein	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0091	0.0275	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0091	0.0275	0.5
Onchocerca volvulus		0.0091	0.0275	0.5
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0091	0.0275	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0091	0.0275	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Brugia malayi	Cation transporter family protein	0.0091	0.0275	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0091	0.0275	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Onchocerca volvulus		0.0091	0.0275	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0091	0.0275	0.5
Onchocerca volvulus		0.0091	0.0275	0.5
Brugia malayi	Cation transporter family protein	0.0091	0.0275	0.5
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0091	0.0275	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.023	1	1
Onchocerca volvulus	Putative nachr subunit	0.0091	0.0275	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0275	0.5
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.023	1	1
Echinococcus granulosus	glycine receptor subunit beta	0.0091	0.0275	0.5

Activities

No activities found for this compound.

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: CHEMBL3662688

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 1971714