TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 559.58 | Formula: C28H32F3N5O4
H donors: 5 H acceptors: 5 LogP: 0.85 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1[nH]cc(n1)c1cccc(c1)C(=O)N)Cc1ccccc1
InChi: 1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,19-,22-;/m0./s1
InChiKey: OIBNJVRCTCTXOL-NXAKCKNPSA-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	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	kallikrein B, plasma (Fletcher factor) 1	Starlite/ChEMBL	References
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References
Homo sapiens	coagulation factor VII (serum prothrombin conversion accelerator)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	glycoprotein Antigen 5	coagulation factor VII (serum prothrombin conversion accelerator)	466 aa	384 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	lipase LipD	0.0235	0.1299	0.2593
Toxoplasma gondii	pyruvate kinase PyKII	0.0377	0.2278	0.4808
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0124	0.0262
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0124	0.0062
Brugia malayi	pyruvate kinase	0.0155	0.0749	0.1581
Onchocerca volvulus	Pyruvate kinase homolog	0.0734	0.4737	1
Echinococcus multilocularis	pyruvate kinase	0.0734	0.4737	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0734	0.4737	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0124	0.0062
Mycobacterium tuberculosis	Probable lipase LipD	0.0235	0.1299	0.1215
Schistosoma mansoni	glutaminase	0.0269	0.1534	0.31
Onchocerca volvulus		0.0235	0.1299	0.2742
Trichomonas vaginalis	D-aminoacylase, putative	0.0235	0.1299	0.2556
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0063	0.0118	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0734	0.4737	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0734	0.4737	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0124	0.0012
Schistosoma mansoni	pyruvate kinase	0.0377	0.2278	0.4702
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0124	0.0012
Loa Loa (eye worm)	pyruvate kinase	0.0734	0.4737	1
Brugia malayi	beta-lactamase family protein	0.0235	0.1299	0.2742
Mycobacterium tuberculosis	Probable esterase LipL	0.0235	0.1299	0.1215
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0124	0.0062
Trypanosoma brucei	pyruvate kinase 1	0.0734	0.4737	1
Echinococcus granulosus	pyruvate kinase	0.0377	0.2278	0.4702
Mycobacterium tuberculosis	Conserved protein	0.0235	0.1299	0.1215
Brugia malayi	pyruvate kinase, muscle isozyme	0.0155	0.0749	0.1581
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0063	0.0118	0.005
Echinococcus multilocularis	pyruvate kinase	0.0377	0.2278	0.4702
Brugia malayi	glutaminase DH11.1	0.0269	0.1534	0.3239
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0095	0.0201
Trypanosoma brucei	pyruvate kinase 1, putative	0.0734	0.4737	1
Brugia malayi	beta-lactamase	0.0235	0.1299	0.2742
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0734	0.4737	1
Loa Loa (eye worm)	hypothetical protein	0.0734	0.4737	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0222	0.1213	0.2561
Entamoeba histolytica	pyruvate kinase, putative	0.0512	0.3208	1
Mycobacterium ulcerans	hypothetical protein	0.0235	0.1299	0.2593
Echinococcus granulosus	pyruvate kinase	0.0734	0.4737	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0063	0.0118	0.005
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0235	0.1299	0.1215
Echinococcus multilocularis	pyruvate kinase	0.0377	0.2278	0.4702
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Plasmodium vivax	pyruvate kinase, putative	0.0734	0.4737	1
Mycobacterium tuberculosis	Conserved protein	0.0235	0.1299	0.1215
Onchocerca volvulus		0.0235	0.1299	0.2742
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0063	0.0118	0.005
Loa Loa (eye worm)	glutaminase 2	0.0269	0.1534	0.3239
Chlamydia trachomatis	pyruvate kinase	0.0734	0.4737	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0063	0.0118	0.025
Loa Loa (eye worm)	pyruvate kinase	0.0734	0.4737	1
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3208	0.6772
Onchocerca volvulus		0.0235	0.1299	0.2742
Leishmania major	hypothetical protein, conserved	0.0235	0.1299	0.2593
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0063	0.0118	0.005
Schistosoma mansoni	pyruvate kinase	0.0734	0.4737	1
Schistosoma mansoni	ap endonuclease	0.0063	0.0118	0.005
Trichomonas vaginalis	glutaminase, putative	0.0269	0.1534	0.3065
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0235	0.1299	0.2593
Toxoplasma gondii	exonuclease III APE	0.0063	0.0118	0.025
Echinococcus multilocularis	pyruvate kinase	0.0579	0.3672	0.7707
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0124	0.0018
Trypanosoma cruzi	hypothetical protein, conserved	0.0235	0.1299	0.2556
Loa Loa (eye worm)	pyruvate kinase	0.0155	0.0749	0.1581
Echinococcus granulosus	pyruvate kinase	0.0377	0.2278	0.4702
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0734	0.4737	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0235	0.1299	0.2556
Trichomonas vaginalis	pyruvate kinase, putative	0.0734	0.4737	1
Mycobacterium ulcerans	pyruvate kinase	0.0734	0.4737	1
Toxoplasma gondii	ABC1 family protein	0.0235	0.1299	0.2742
Toxoplasma gondii	PAN domain-containing protein	0.0713	0.459	0.9691
Echinococcus multilocularis	pyruvate kinase	0.0377	0.2278	0.4702
Trichomonas vaginalis	esterase, putative	0.0235	0.1299	0.2556
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0235	0.1299	0.2742
Loa Loa (eye worm)	beta-lactamase	0.0235	0.1299	0.2742
Trichomonas vaginalis	penicillin-binding protein, putative	0.0235	0.1299	0.2556
Echinococcus granulosus	beta LACTamase domain containing family member	0.0235	0.1299	0.2593
Plasmodium vivax	pyruvate kinase 2, putative	0.0377	0.2278	0.4675
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0734	0.4737	0.4686
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0063	0.0118	0.5
Mycobacterium tuberculosis	Conserved protein	0.0235	0.1299	0.1215
Mycobacterium ulcerans	glutaminase	0.0269	0.1534	0.31
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0235	0.1299	0.2593
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Trypanosoma brucei	hypothetical protein, conserved	0.0235	0.1299	0.2556
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0124	0.0062
Plasmodium vivax	hypothetical protein, conserved	0.0235	0.1299	0.2556
Schistosoma mansoni	pyruvate kinase	0.0734	0.4737	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0734	0.4737	1
Echinococcus granulosus	pyruvate kinase	0.0377	0.2278	0.4702
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0235	0.1299	0.2593
Giardia lamblia	Pyruvate kinase	0.0734	0.4737	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0124	0.0012
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0235	0.1299	0.1215
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0734	0.4737	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0235	0.1299	0.1215
Brugia malayi	exodeoxyribonuclease III family protein	0.0063	0.0118	0.025
Trichomonas vaginalis	D-aminoacylase, putative	0.0235	0.1299	0.2556
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0063	0.0118	0.0024
Giardia lamblia	Pyruvate kinase	0.0377	0.2278	0.4675
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0124	0.0262
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0235	0.1299	0.1215
Echinococcus granulosus	pyruvate kinase	0.0734	0.4737	1
Loa Loa (eye worm)	pyruvate kinase	0.0734	0.4737	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0235	0.1299	0.2742
Schistosoma mansoni	ap endonuclease	0.0063	0.0118	0.005
Leishmania major	pyruvate kinase	0.0734	0.4737	1
Brugia malayi	beta-lactamase family protein	0.0235	0.1299	0.2742
Trichomonas vaginalis	D-aminoacylase, putative	0.0235	0.1299	0.2556
Mycobacterium tuberculosis	Probable hydrolase	0.0235	0.1299	0.1215
Mycobacterium ulcerans	esterase/lipase LipP	0.0235	0.1299	0.2593
Toxoplasma gondii	pyruvate kinase PyK1	0.0734	0.4737	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0235	0.1299	0.2556
Onchocerca volvulus	Pyruvate kinase homolog	0.0734	0.4737	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Echinococcus multilocularis	pyruvate kinase	0.0734	0.4737	1
Toxoplasma gondii	PAN domain-containing protein	0.0713	0.459	0.9691
Mycobacterium ulcerans	beta-lactamase	0.0235	0.1299	0.2593
Plasmodium falciparum	pyruvate kinase 2	0.0377	0.2278	0.4675
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0235	0.1299	0.2593
Leishmania major	pyruvate kinase	0.0734	0.4737	1
Plasmodium falciparum	pyruvate kinase	0.0734	0.4737	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0512	0.3208	0.6772
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1299	0.2742
Loa Loa (eye worm)	glutaminase	0.0269	0.1534	0.3239

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 910 nM	Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate	ChEMBL.	25405503
Ki (binding)	= 1100 nM	Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically	ChEMBL.	25405503
Ki (binding)	> 8180 nM	Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis	ChEMBL.	25405503
Ki (binding)	> 10900 nM	Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis	ChEMBL.	25405503

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: CHEMBL3355676

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 943901