TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.549 | Formula: C26H28F2N8O3
H donors: 3 H acceptors: 6 LogP: 2.32 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC1CCN(C1)Cc1nnc(o1)c1cn2c(c1C(C)C)c(ncn2)Nc1cc(C(=O)NC2CC2)c(cc1F)F
InChi: 1S/C26H28F2N8O3/c1-13(2)22-17(26-34-33-21(39-26)11-35-6-5-15(37)9-35)10-36-23(22)24(29-12-30-36)32-20-7-16(18(27)8-19(20)28)25(38)31-14-3-4-14/h7-8,10,12-15,37H,3-6,9,11H2,1-2H3,(H,31,38)(H,29,30,32)
InChiKey: PSWINLFZCCUNQW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0265	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0011	0.011	0.0261
Loa Loa (eye worm)	hypothetical protein	0.001	0.008	0.0191
Echinococcus multilocularis	cathepsin L cysteine protease	0.0015	0.0198	0.066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0008	0.0025	0.0011
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0183	0.4197	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0015	0.0198	0.066
Loa Loa (eye worm)	hypothetical protein	0.0011	0.011	0.0261
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0132	0.2995	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.008	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0011	0.011	0.0261
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0132	0.2995	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0015	0.0198	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	Immunoglobulin	0.0011	0.011	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0265	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0008	0.003	0.0073
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0012	0.0027
Loa Loa (eye worm)	adenosylhomocysteinase	0.0132	0.2995	0.7136
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0197	0.0589
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0132	0.2995	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0045	0.0908	0.2973
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0015	0.0198	0.0471
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.1199	0.3951
Echinococcus granulosus	roundabout 2	0.0018	0.0265	0.0886
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0197	0.0658
Brugia malayi	basement membrane proteoglycan precursor	0.0008	0.003	0.0073
Trypanosoma cruzi	cysteine peptidase, putative	0.0015	0.0198	0.0581
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0015	0.0198	0.066
Echinococcus granulosus	basement membrane specific heparan sulfate	0.0008	0.003	0.0102
Schistosoma mansoni	adenosylhomocysteinase	0.0082	0.1793	0.5957
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.0132	0.2995	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0171	0.391	1
Entamoeba histolytica	cysteine proteinase, putative	0.0015	0.0198	0.0581
Brugia malayi	Adenosylhomocysteinase	0.0132	0.2995	0.7136
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.0132	0.2995	1
Echinococcus granulosus	twitchin	0.0014	0.0178	0.0595
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	roundabout 2	0.0018	0.0265	0.0886
Schistosoma mansoni	nephrin	0.0014	0.0178	0.0526
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.0132	0.2995	0.5
Onchocerca volvulus		0.001	0.008	0.0176
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus granulosus	adenosylhomocysteinase	0.0132	0.2995	1
Brugia malayi	Papain family cysteine protease containing protein	0.0008	0.0025	0.006
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0008	0.003	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0198	0.0471
Echinococcus granulosus	Immunoglobulin	0.0011	0.011	0.0366
Schistosoma mansoni	adenosylhomocysteinase	0.0082	0.1793	0.5957
Echinococcus multilocularis	cathepsin L cysteine protease	0.0015	0.0198	0.066
Plasmodium falciparum	adenosylhomocysteinase	0.0132	0.2995	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.011	0.0261
Onchocerca volvulus		0.0015	0.0198	0.0478
Plasmodium vivax	vivapain-2	0.0015	0.0198	0.0581
Onchocerca volvulus		0.0015	0.0198	0.0478
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0008	0.0025	0.0011
Leishmania major	S-adenosylhomocysteine hydrolase	0.0132	0.2995	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.0198	0.0592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Toxoplasma gondii	adenosylhomocysteinase, putative	0.0132	0.2995	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0008	0.0025	0.0011
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0015	0.0198	0.066
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.0198	0.0592
Loa Loa (eye worm)	hypothetical protein	0.001	0.008	0.0191
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Brugia malayi	Papain family cysteine protease containing protein	0.0008	0.0025	0.006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus granulosus	cathepsin L	0.0008	0.0025	0.0084
Brugia malayi	hypothetical protein	0.0011	0.011	0.0261
Onchocerca volvulus	Cathepsin L homolog	0.0015	0.0198	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Leishmania major	cathepsin L-like protease	0.0057	0.1199	0.3578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0197	0.0469
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0015	0.0198	0.0581
Echinococcus granulosus	cathepsin L cysteine protease	0.0008	0.0025	0.0084
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0052	0.1081	0.3555
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.011	0.0295
Loa Loa (eye worm)	hypothetical protein	0.001	0.008	0.0191
Brugia malayi	Cathepsin L-like cysteine proteinase	0.001	0.008	0.0191
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.0132	0.2995	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0057	0.1199	0.3951
Schistosoma mansoni	adenosylhomocysteinase	0.0082	0.1793	0.5957
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	cathepsin L	0.0008	0.0025	0.0084
Leishmania major	cathepsin L-like protease	0.0057	0.1199	0.3578
Onchocerca volvulus		0.0167	0.3818	0.9762
Entamoeba histolytica	adenosylhomocysteinase, putative	0.0132	0.2995	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.1199	0.3951
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0008	0.003	0.0102
Echinococcus granulosus	cathepsin l1	0.0015	0.0198	0.066
Echinococcus multilocularis	cysteine protease	0.0015	0.0198	0.066
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0132	0.2995	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0015	0.0211	0.0705
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0011	0.011	0.0261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0015	0.0198	0.066
Onchocerca volvulus		0.0015	0.0198	0.0478
Onchocerca volvulus		0.0015	0.0198	0.0478
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Brugia malayi	Fibronectin type III domain containing protein	0.0011	0.011	0.0261
Echinococcus granulosus	cathepsin l1	0.001	0.008	0.0267
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Entamoeba histolytica	cysteine proteinase, putative	0.0015	0.0198	0.0581
Echinococcus granulosus	low density lipoprotein receptor ldl	0.0008	0.003	0.0102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0011	0.0099	0.0224
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0008	0.003	0.0029
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.0132	0.2995	0.5
Brugia malayi	Cathepsin L-like precursor	0.001	0.008	0.0191
Leishmania major	cathepsin L-like protease	0.0057	0.1199	0.3578
Brugia malayi	cathepsin L-like precursor	0.001	0.008	0.0191
Onchocerca volvulus	Cathepsin F homolog	0.0015	0.0198	0.0478
Echinococcus granulosus	neuroglian	0.0014	0.0178	0.0595
Schistosoma mansoni	cathepsin F (C01 family)	0.001	0.008	0.0196
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.1199	0.3951
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0015	0.0198	0.0471
Loa Loa (eye worm)	fibroinase	0.0015	0.0198	0.0471
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0015	0.0198	0.0581
Echinococcus granulosus	defective proboscis extension response	0.0011	0.011	0.0366
Echinococcus granulosus	cysteine protease	0.0008	0.0025	0.0084
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.0132	0.2995	0.5
Schistosoma mansoni	vesicular amine transporter	0.0011	0.011	0.0295
Brugia malayi	Papain family cysteine protease containing protein	0.0015	0.0198	0.0471
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0015	0.0198	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0011	0.011	0.0261
Onchocerca volvulus		0.0015	0.0198	0.0478
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.011	0.0295
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Onchocerca volvulus	Cathepsin L homolog	0.0015	0.0198	0.0478
Entamoeba histolytica	cysteine protease, putative	0.0015	0.0198	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0112	0.0267
Echinococcus multilocularis	low density lipoprotein receptor (ldl)	0.0008	0.003	0.0102
Entamoeba histolytica	cysteine proteinase, putative	0.001	0.008	0.0185
Echinococcus multilocularis	cysteine protease	0.0015	0.0198	0.066
Echinococcus multilocularis	adenosylhomocysteinase	0.0132	0.2995	1
Schistosoma mansoni	adenosylhomocysteinase	0.0082	0.1793	0.5957
Loa Loa (eye worm)	cysteine protease	0.0015	0.0198	0.0471
Onchocerca volvulus		0.0015	0.0198	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.0198	0.0581
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0015	0.0198	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.008	0.0185
Loa Loa (eye worm)	ctsf protein	0.0015	0.0198	0.0471
Plasmodium vivax	vivapain-2	0.0015	0.0198	0.0581
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Echinococcus multilocularis	Immunoglobulin	0.0011	0.011	0.0366
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0198	0.0581
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0183	0.4197	1
Schistosoma mansoni	adenosylhomocysteinase	0.0132	0.2995	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.1199	0.3951
Schistosoma mansoni	low-density lipoprotein receptor (ldl)	0.0008	0.003	0.0029
Brugia malayi	Cathepsin L-like precursor	0.001	0.008	0.0191
Onchocerca volvulus		0.0015	0.0198	0.0478
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0198	0.0471
Echinococcus multilocularis	neuroglian	0.0014	0.0178	0.0595
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0041	0.0831	0.2715

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 200 nM	Inhibition of VEGFR2 (unknown origin)	ChEMBL.	18221875
IC50 (binding)	= 200 nM	Inhibition of VEGFR2 (unknown origin)	ChEMBL.	18221875

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

No external resources registered for this compound

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 519704