TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.498 | Formula: C25H26N4O4
H donors: 2 H acceptors: 3 LogP: 2.01 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]([C@H](NC(=O)c1ccc(cc1)c1cccc[n+]1[O-])C)Cc1cccc(c1)C(=N)N
InChi: 1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
InChiKey: ZFKAPCBYMXUEHN-IIBYNOLFSA-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	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0305	0.1661	0.4209
Echinococcus granulosus	FTZ F1 alpha	0.0305	0.1661	0.4209
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0305	0.1661	0.2603
Onchocerca volvulus		0.0144	0.0314	0.1892
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0305	0.1661	0.4209
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0305	0.1661	0.4209
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0305	0.1661	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0305	0.1661	0.1567
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0161	0.0458	0.0451
Schistosoma mansoni	thyroid hormone receptor	0.0832	0.6064	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0305	0.1661	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Brugia malayi	tailless protein	0.0144	0.0314	0.0205
Onchocerca volvulus		0.0144	0.0314	0.1892
Onchocerca volvulus	Bile acid receptor homolog	0.0305	0.1661	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0161	0.0458	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0305	0.1661	0.2603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0305	0.1661	0.1784
Echinococcus multilocularis	ecdysone induced protein 78C	0.0305	0.1661	0.2343
Loa Loa (eye worm)	nuclear hormone receptor	0.0144	0.0314	0.0233
Schistosoma mansoni	thyroid hormone receptor	0.0832	0.6064	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0305	0.1661	0.1784
Echinococcus multilocularis	FTZ F1 alpha	0.0305	0.1661	0.2343
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Brugia malayi	conserved hypotetical protein	0.0144	0.0314	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0458	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0305	0.1661	0.1567
Brugia malayi	nuclear receptor RXR	0.0161	0.0458	0.0351
Brugia malayi	Nuclear hormone receptor E75	0.0144	0.0314	0.0205
Brugia malayi	steroid hormone receptor	0.0305	0.1661	0.1567
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Brugia malayi	nuclear receptor RXR	0.0144	0.0314	0.0205
Brugia malayi	Nuclear hormone receptor-like 1	0.116	0.8797	0.8784
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0305	0.1661	0.2603
Brugia malayi	ecdysteroid receptor	0.0305	0.1661	0.1567
Brugia malayi	Steroid receptor seven-up type 2	0.0305	0.1661	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Loa Loa (eye worm)	DR-78	0.0144	0.0314	0.0233
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0305	0.1661	0.2343
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0144	0.0314	0.1892
Brugia malayi	hypothetical protein	0.0161	0.0458	0.0351
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0305	0.1661	0.1567
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0305	0.1661	0.2343
Schistosoma mansoni	nuclear receptor nhr-48	0.0144	0.0314	0.0341
Schistosoma mansoni	zinc finger protein	0.0144	0.0314	0.0341
Schistosoma mansoni	nuclear receptor	0.0144	0.0314	0.0341
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0305	0.1661	0.1567
Brugia malayi	photoreceptor-specific nuclear receptor	0.0305	0.1661	0.1567
Brugia malayi	nuclear receptor NHR-88	0.0305	0.1661	0.1567
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0144	0.0314	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0305	0.1661	0.4209
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0305	0.1661	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0305	0.1661	0.2343
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0144	0.0314	0.0205
Brugia malayi	hypothetical protein	0.0144	0.0314	0.0205
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0144	0.0314	0.0205
Brugia malayi	hypothetical protein	0.0144	0.0314	0.0205
Brugia malayi	nuclear hormone receptor	0.0144	0.0314	0.0205
Schistosoma mansoni	nuclear hormone receptor	0.0144	0.0314	0.0341
Brugia malayi	orphan nuclear receptor NR2E1	0.0144	0.0314	0.0205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0305	0.1661	0.1784
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0305	0.1661	0.2343
Schistosoma mansoni	retinoic acid receptor RXR	0.0305	0.1661	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.116	0.8797	1
Schistosoma mansoni	nuclear receptor	0.0144	0.0314	0.0341
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0832	0.6064	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0305	0.1661	0.4209
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0305	0.1661	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Onchocerca volvulus		0.0157	0.0422	0.2538
Brugia malayi	Nuclear hormone receptor-like 1	0.116	0.8797	0.8784
Brugia malayi	nuclear hormone receptor	0.0305	0.1661	0.1567
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0144	0.0314	0.1892
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0305	0.1661	0.4209
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0305	0.1661	0.1567
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0458	0.0399
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0157	0.0422	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0305	0.1661	0.4209
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0305	0.1661	0.4209
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0144	0.0314	0.0341
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0305	0.1661	0.1784
Onchocerca volvulus	Protein ultraspiracle homolog	0.0305	0.1661	1
Onchocerca volvulus		0.012	0.0112	0.0671
Schistosoma mansoni	coup transcription factor	0.0305	0.1661	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0161	0.0458	0.0583
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0144	0.0314	0.0233
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0305	0.1661	0.2603
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0527	0.3514	0.5566
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0305	0.1661	0.2603
Schistosoma mansoni	RAR-like nuclear receptor	0.0305	0.1661	0.2603
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0305	0.1661	0.1567
Onchocerca volvulus		0.0305	0.1661	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0305	0.1661	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Loa Loa (eye worm)	steroid hormone receptor	0.0305	0.1661	0.1784
Schistosoma mansoni	nuclear hormone receptor	0.0305	0.1661	0.2603
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0161	0.0458	0.0583
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0305	0.1661	0.1567
Brugia malayi	Nuclear hormone receptor E75	0.0144	0.0314	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0458	0.0399
Loa Loa (eye worm)	hypothetical protein	0.1143	0.8653	0.9834
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0305	0.1661	0.1784
Schistosoma mansoni	hypothetical protein	0.0527	0.3514	0.5717
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0305	0.1661	0.2343
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0527	0.3514	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0144	0.0314	0.0233
Brugia malayi	nuclear receptor NHR-88	0.0144	0.0314	0.0205
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0305	0.1661	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Brugia malayi	ecdysone receptor	0.0144	0.0314	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0458	0.0399
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0305	0.1661	0.1567
Schistosoma mansoni	nuclear hormone receptor	0.0144	0.0314	0.0341
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0305	0.1661	0.2343
Brugia malayi	nuclear receptor NHR-67	0.0144	0.0314	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0458	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1661	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0314	0.0233
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0305	0.1661	0.1567
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0305	0.1661	0.1567
Brugia malayi	hypothetical protein	0.0161	0.0458	0.0351
Brugia malayi	nuclear hormone receptor family member odr-7	0.0144	0.0314	0.0205

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.58 nM	Inibition of Coagulation factor Xa	ChEMBL.	12039587
Ki (binding)	= 0.58 nM	Inibition of Coagulation factor Xa	ChEMBL.	12039587
Ki (binding)	= 36 nM	In vitro inhibitory potency against Trypsin	ChEMBL.	12039587
Ki (binding)	= 36 nM	In vitro inhibitory potency against Trypsin	ChEMBL.	12039587
Ki (binding)	> 4000 nM	Inhibition of Coagulation factor IIa	ChEMBL.	12039587
Ki (binding)	> 4000 nM	Inhibition of Coagulation factor IIa	ChEMBL.	12039587

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: CHEMBL46708

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 64356