TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.428 | Formula: C20H23N5O4
H donors: 4 H acceptors: 2 LogP: 0.85 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N[C@H](c1ccc2c(c1)OCCO2)C)CNC(=O)Nc1ccc(cc1)C(=N)N
InChi: 1S/C20H23N5O4/c1-12(14-4-7-16-17(10-14)29-9-8-28-16)24-18(26)11-23-20(27)25-15-5-2-13(3-6-15)19(21)22/h2-7,10,12H,8-9,11H2,1H3,(H3,21,22)(H,24,26)(H2,23,25,27)/t12-/m0/s1
InChiKey: KRBWJELIPUIYSF-LBPRGKRZSA-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 II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	tissue type plasminogen activator	0.0021	0.0132	0.0155
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0026	0.0219	0.0219
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0026	0.0219	0.0372
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0132	0.0132
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2711	0.2711
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0219	0.1109
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0132	0.0487
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0219	0.1109
Loa Loa (eye worm)	carbonic anhydrase 3	0.0354	0.605	0.605
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2711	0.2711
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Onchocerca volvulus		0.0026	0.0219	0.074
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2711	0.3188
Onchocerca volvulus		0.0021	0.0132	0.0447
Trypanosoma brucei	Aminopeptidase M1, putative	0.0026	0.0219	0.0162
Trypanosoma cruzi	aminopeptidase, putative	0.0026	0.0219	0.0162
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0132	0.0999
Onchocerca volvulus		0.0026	0.0219	0.074
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0026	0.0219	0.0372
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0026	0.0219	0.0162
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0354	0.605	0.7113
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0492	0.8505	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2711	0.2711
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2711	0.3188
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.0041	0.0041
Brugia malayi	Fibulin-1 precursor	0.0016	0.0041	0.0041
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0219	0.0162
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0026	0.0219	0.0162
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0026	0.0219	0.0257
Trichomonas vaginalis	chromobox protein, putative	0.007	0.099	1
Echinococcus multilocularis	carbonic anhydrase II	0.0354	0.605	0.7113
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Mycobacterium ulcerans	aminopeptidase N PepN	0.0026	0.0219	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0219	0.0162
Trypanosoma brucei	Aminopeptidase M1, putative	0.0026	0.0219	0.0162
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0499	0.4344
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0447	0.3737
Toxoplasma gondii	aminopeptidase n, putative	0.0026	0.0219	0.0807
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0132	0.0016
Loa Loa (eye worm)	TATA binding protein associated factor	0.0026	0.0219	0.0219
Onchocerca volvulus		0.0026	0.0219	0.074
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0026	0.0219	0.0162
Echinococcus multilocularis	chromobox protein 1	0.007	0.099	0.1164
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Toxoplasma gondii	exonuclease III APE	0.0021	0.0123	0.0452
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0219	0.0162
Echinococcus multilocularis	carbonic anhydrase	0.0166	0.2711	0.3188
Echinococcus multilocularis	laminin	0.0016	0.0041	0.0048
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0166	0.2711	0.2711
Toxoplasma gondii	hypothetical protein	0.0166	0.2711	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0132	0.0155
Echinococcus multilocularis	fibrillin 1	0.0016	0.0041	0.0048
Echinococcus granulosus	aminopeptidase N	0.0026	0.0219	0.0257
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0354	0.605	0.605
Echinococcus granulosus	laminin	0.0016	0.0041	0.0048
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0026	0.0219	0.0257
Brugia malayi	Kringle domain containing protein	0.0021	0.0132	0.0132
Echinococcus multilocularis	aminopeptidase N	0.0026	0.0219	0.0257
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2711	0.3188
Schistosoma mansoni	ap endonuclease	0.0021	0.0123	0.0144
Mycobacterium ulcerans	aminopeptidase N PepN	0.0026	0.0219	1
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2711	0.3188
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0499	0.1689
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0026	0.0219	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0041
Brugia malayi	chromobox protein homolog 3	0.0039	0.0447	0.0447
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0123	0.0144
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0123	1
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2711	0.3188
Toxoplasma gondii	aminopeptidase N protein	0.0026	0.0219	0.0807
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.2956	1
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0219	0.0219
Leishmania major	hypothetical protein, conserved	0.0021	0.0132	0.0016
Brugia malayi	follicle stimulating hormone receptor	0.0255	0.4295	0.4295
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0041
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.0041	0.0041
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0354	0.605	0.605
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0499	0.4344
Toxoplasma gondii	aminopeptidase N, putative	0.0026	0.0219	0.0807
Brugia malayi	hypothetical protein	0.0026	0.0219	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0219	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0041
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0026	0.0219	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2711	0.2711
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0123	0.5
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0041	0.015
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0297	0.0297
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0026	0.0219	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0244	0.1404
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0447	0.0447
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0166	0.2711	0.2711
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0026	0.0219	0.0162
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Schistosoma mansoni	ap endonuclease	0.0021	0.0123	0.0144
Schistosoma mansoni	chromobox protein	0.007	0.099	0.1164
Echinococcus granulosus	Tolloid protein 1	0.0016	0.0041	0.0048
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0132	0.0132
Schistosoma mansoni	hypothetical protein	0.0166	0.2711	0.3188
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0447	0.1511
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0492	0.8505	1
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2711	0.3188
Entamoeba histolytica	aminopeptidase, putative	0.0026	0.0219	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0492	0.8505	0.8505
Echinococcus granulosus	carbonic anhydrase	0.0166	0.2711	0.3188
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0166	0.2711	0.2711
Trypanosoma brucei	carbonic anhydrase-like protein	0.0354	0.605	1
Schistosoma mansoni	egf-like domain protein	0.0016	0.0041	0.0048
Brugia malayi	hypothetical protein	0.0026	0.0219	0.0219
Echinococcus multilocularis	chromobox protein 1	0.007	0.099	0.1164
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0123	0.0144
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.099	0.099
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0123	0.5
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0041	0.0041
Loa Loa (eye worm)	aminopeptidase N	0.0026	0.0219	0.0219
Onchocerca volvulus		0.0031	0.0297	0.1004
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0354	0.605	1
Brugia malayi	TATA binding protein associated factor	0.0026	0.0219	0.0219
Brugia malayi	Heterochromatin protein 1	0.007	0.099	0.099
Loa Loa (eye worm)	hypothetical protein	0.0576	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0123	0.0123
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0026	0.0219	0.0162
Brugia malayi	N-terminal motif family protein	0.018	0.2956	0.2956
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0123	0.0123
Plasmodium falciparum	carbonic anhydrase	0.0166	0.2711	1
Onchocerca volvulus	Arrow homolog	0.0016	0.0041	0.0137
Schistosoma mansoni	chromobox protein	0.007	0.099	0.1164
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0036	0.039	0.0459
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0219	0.0219
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0132	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0041
Schistosoma mansoni	carbonic anhydrase-related	0.0166	0.2711	0.3188
Trypanosoma brucei	aminopeptidase, putative	0.0026	0.0219	0.0162
Echinococcus granulosus	carbonic anhydrase II	0.0354	0.605	0.7113
Schistosoma mansoni	carbonic anhydrase	0.0166	0.2711	0.3188
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Echinococcus granulosus	chromobox protein 1	0.007	0.099	0.1164
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0354	0.605	1
Trichomonas vaginalis	chromobox protein, putative	0.007	0.099	1
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.0041	0.0048
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0026	0.0219	0.0162
Trypanosoma cruzi	aminopeptidase, putative	0.0026	0.0219	0.0162
Brugia malayi	Peptidase family M1 containing protein	0.0026	0.0219	0.0219
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0255	0.4295	0.4295
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0354	0.605	0.7113
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2711	0.2711
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.0041	0.0048
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0492	0.8505	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.2956	0.2956
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0026	0.0219	0.0257
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0447	0.3737
Echinococcus granulosus	chromobox protein 1	0.007	0.099	0.1164
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0244	0.1404
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0026	0.0219	0.0257
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0354	0.605	0.605
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0041
Leishmania major	carbonic anhydrase-like protein	0.0354	0.605	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0041	0.015
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0219	0.0219
Brugia malayi	hypothetical protein	0.0226	0.3777	0.3777
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0132	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0219	0.0219
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0123	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0166	0.2711	0.2711
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0026	0.0219	0.1109
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0219	0.0257
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0026	0.0219	0.0162

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.067 uM	In vitro inhibitory activity against coagulation factor VII (fVIIa)	ChEMBL.	12668013
Ki (binding)	= 0.067 uM	In vitro inhibitory activity against coagulation factor VII (fVIIa)	ChEMBL.	12668013
Ki (binding)	> 10 uM	In vitro inhibitory activity against zymogen coagulation factor (fXa)	ChEMBL.	12668013
Ki (binding)	> 10 uM	In vitro inhibitory activity against zymogen coagulation factor (fXa)	ChEMBL.	12668013
Ki (binding)	= 11.2 uM	In vitro inhibitory activity against thrombin	ChEMBL.	12668013
Ki (binding)	= 11.2 uM	In vitro inhibitory activity against thrombin	ChEMBL.	12668013

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: CHEMBL33705

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 45795