TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.565 | Formula: C28H30F3N5O3
H donors: 4 H acceptors: 5 LogP: 1.7 Rotable bonds: 9
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)c1ccc(cc1)C#N)Cc1ccccc1
InChi: 1S/C26H29N5O.C2HF3O2/c27-15-19-6-10-21(11-7-19)24-17-29-25(30-24)23(14-18-4-2-1-3-5-18)31-26(32)22-12-8-20(16-28)9-13-22;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-14,16,28H2,(H,29,30)(H,31,32);(H,6,7)/t20-,22-,23-;/m0./s1
InChiKey: OKCMKCANLHYTDS-SATZCXPZSA-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 VII (serum prothrombin conversion accelerator)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	kallikrein B, plasma (Fletcher factor) 1	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
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
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

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
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0199	0.0642	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0344	0.1204	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0543	0.1978	0.1978
Loa Loa (eye worm)	hypothetical protein	0.0344	0.1204	0.1204
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0199	0.0642	0.077
Echinococcus granulosus	glutamate receptor 2	0.0199	0.0642	0.0623
Brugia malayi	Guanylyl cyclase protein 23	0.0199	0.0642	0.077
Onchocerca volvulus	Poor gastrulation protein homolog	0.0344	0.1204	1
Brugia malayi	Receptor family ligand binding region containing protein	0.0543	0.1978	0.2423
Onchocerca volvulus		0.0199	0.0642	0.5146
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Brugia malayi	Receptor family ligand binding region containing protein	0.0199	0.0642	0.077
Schistosoma mansoni	metabotropic glutamate receptor	0.1776	0.6762	0.732
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0199	0.0642	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Echinococcus multilocularis	glutamate receptor 2	0.0199	0.0642	0.0623
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0199	0.0642	0.0623
Echinococcus granulosus	GPCR family 3 C terminal	0.0344	0.1204	0.1186
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.192	0.7324	0.9042
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.2609	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Echinococcus multilocularis	nmda type glutamate receptor	0.0199	0.0642	0.0623
Brugia malayi	Metabotropic glutamate receptor precursor.	0.212	0.8098	1
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Onchocerca volvulus		0.0199	0.0642	0.5146
Echinococcus granulosus	glutamate receptor 2	0.0199	0.0642	0.0623
Loa Loa (eye worm)	hypothetical protein	0.2609	1	1
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Echinococcus granulosus	nmda type glutamate receptor	0.0199	0.0642	0.0623
Loa Loa (eye worm)	glutamate receptor	0.0834	0.3106	0.3106
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0199	0.0642	0.0623
Brugia malayi	metabotropic glutamate receptor type 2	0.1033	0.388	0.4778
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Brugia malayi	hypothetical protein	0.0199	0.0642	0.077
Toxoplasma gondii	PAN domain-containing protein	0.0713	0.2635	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0199	0.0642	0.0623
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0199	0.0642	0.5146
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Loa Loa (eye worm)	PAN domain-containing protein	0.0046	0.0046	0.0046
Echinococcus multilocularis	glutamate receptor 2	0.0199	0.0642	0.0623
Echinococcus granulosus	metabotropic glutamate receptor 2	0.1776	0.6762	0.6756
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0344	0.1204	0.1465
Schistosoma mansoni	metabotropic glutamate receptor	0.1033	0.388	0.4183
Loa Loa (eye worm)	PAN domain-containing protein	0.0046	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0199	0.0642	0.0623
Schistosoma mansoni	glutamate receptor NMDA	0.0199	0.0642	0.0661
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0199	0.0642	0.0623
Trypanosoma cruzi	extracellular receptor, putative	0.0199	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Loa Loa (eye worm)	PAN domain-containing protein	0.0046	0.0046	0.0046
Schistosoma mansoni	tyrosine kinase	0.0199	0.0642	0.0661
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0039	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Schistosoma mansoni	protein kinase	0.0199	0.0642	0.0661
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.1776	0.6762	0.6756
Loa Loa (eye worm)	hypothetical protein	0.0543	0.1978	0.1978
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0199	0.0642	0.0623
Entamoeba histolytica	hypothetical protein	0.0199	0.0642	0.5
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0344	0.1204	0.1186
Loa Loa (eye worm)	PAN domain-containing protein	0.0046	0.0046	0.0046
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0199	0.0642	0.0642
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0199	0.0642	0.0642
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0199	0.0642	0.0623
Loa Loa (eye worm)	PAN domain-containing protein	0.0046	0.0046	0.0046
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0543	0.1978	0.1978
Loa Loa (eye worm)	glutamate receptor	0.212	0.8098	0.8098
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.001	0.5
Schistosoma mansoni	tyrosine kinase	0.0199	0.0642	0.0661
Echinococcus granulosus	tyrosine kinase	0.0199	0.0642	0.0623
Toxoplasma gondii	PAN domain-containing protein	0.0713	0.2635	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.001	0.5
Schistosoma mansoni	hypothetical protein	0.0344	0.1204	0.1273
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0199	0.0642	0.0623
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.241	0.9226	1
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0642	0.0642
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0199	0.0642	0.0642
Echinococcus granulosus	receptor type guanylyl cyclase	0.0199	0.0642	0.0623
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0199	0.0642	0.0623
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0199	0.0642	0.0642
Echinococcus multilocularis	tyrosine kinase	0.0199	0.0642	0.0623
Brugia malayi	PAN domain containing protein	0.0046	0.0046	0.0032
Leishmania major	extracellular receptor, putative	0.0199	0.0642	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 230 nM	Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically	ChEMBL.	25405503
Ki (binding)	= 940 nM	Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate	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: CHEMBL3355665

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 943479