TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.456 | Formula: C24H22N4O3
H donors: 2 H acceptors: 2 LogP: 4.21 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCCOc1cc(ccc1OC)c1cncc(c1Nc1cccc2c1cc[nH]2)C#N
InChi: 1S/C24H22N4O3/c1-29-10-11-31-23-12-16(6-7-22(23)30-2)19-15-26-14-17(13-25)24(19)28-21-5-3-4-20-18(21)8-9-27-20/h3-9,12,14-15,27H,10-11H2,1-2H3,(H,26,28)
InChiKey: OQGXWJUPOQZCMP-UHFFFAOYSA-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	protein kinase C, theta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0289	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0071	0.1625	0.1625
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0107	0.3012	0.9738
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.3012	0.3012
Giardia lamblia	Cathepsin B precursor	0.0109	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.1387	0.4604
Echinococcus granulosus	cathepsin l1	0.0071	0.1625	0.1625
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Giardia lamblia	Cathepsin B precursor	0.0109	0.3093	1
Onchocerca volvulus		0.0107	0.3012	0.5677
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Echinococcus granulosus	p2X purinoceptor 4	0.0132	0.3986	0.3986
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0107	0.3012	0.3012
Trypanosoma cruzi	cysteine protease, putative	0.0064	0.1387	0.1387
Schistosoma mansoni	cathepsin s	0.0036	0.0303	0.0303
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0107	0.3012	0.3012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.3012	0.3012
Schistosoma mansoni	P2X receptor subunit	0.0132	0.3986	0.3986
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5306	0.5306
Echinococcus granulosus	cathepsin l1	0.0107	0.3012	0.3012
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0064	0.1387	0.1387
Toxoplasma gondii	cathepsin B	0.0109	0.3093	1
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Onchocerca volvulus		0.0071	0.1625	0.3063
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.1387	0.4604
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Brugia malayi	cathepsin F-like cysteine proteinase	0.0036	0.0303	0.0303
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0071	0.1625	0.1625
Entamoeba histolytica	cysteine proteinase, putative	0.0107	0.3012	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Entamoeba histolytica	cysteine proteinase 1, putative	0.0064	0.1387	0.4604
Echinococcus granulosus	cathepsin b	0.0289	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0064	0.1387	0.1387
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0107	0.3012	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0064	0.1387	0.1387
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5306	0.5306
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.3012	0.3012
Loa Loa (eye worm)	cathepsin B	0.0109	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1625	0.1625
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Loa Loa (eye worm)	cysteine protease	0.0107	0.3012	0.3012
Onchocerca volvulus		0.0107	0.3012	0.5677
Entamoeba histolytica	cysteine protease, putative	0.0107	0.3012	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.3012	0.3012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1625	0.1625
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.1625	0.5255
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0036	0.0303	0.0303
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Plasmodium vivax	vivapain-2	0.0107	0.3012	1
Onchocerca volvulus	Cathepsin L homolog	0.0107	0.3012	0.5677
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.3012	0.3012
Echinococcus multilocularis	p2X purinoceptor 4	0.0132	0.3986	0.3986
Trypanosoma cruzi	cruzipain precursor, putative	0.0036	0.0303	0.0303
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.1387	0.4604
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0107	0.3012	0.3012
Onchocerca volvulus	Cathepsin L homolog	0.0107	0.3012	0.5677
Schistosoma mansoni	cathepsin F (C01 family)	0.0107	0.3012	0.3012
Brugia malayi	Cathepsin L-like precursor	0.0071	0.1625	0.1625
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0064	0.1387	0.1387
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0109	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.1387	0.4604
Loa Loa (eye worm)	hypothetical protein	0.018	0.58	0.58
Echinococcus multilocularis	cathepsin L cysteine protease	0.0107	0.3012	0.3012
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0064	0.1387	0.1387
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0303	0.0303
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0064	0.1387	0.1387
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0107	0.3012	0.9738
Giardia lamblia	Cathepsin B precursor	0.0109	0.3093	1
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Echinococcus multilocularis	p2X purinoceptor 4	0.0132	0.3986	0.3986
Brugia malayi	cathepsin L-like precursor	0.0071	0.1625	0.1625
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Echinococcus granulosus	p2X purinoceptor 4	0.0132	0.3986	0.3986
Brugia malayi	Cathepsin L-like precursor	0.0036	0.0303	0.0303
Onchocerca volvulus		0.0107	0.3012	0.5677
Echinococcus multilocularis	cathepsin L	0.0064	0.1387	0.1387
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0289	1	1
Onchocerca volvulus		0.0107	0.3012	0.5677
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Plasmodium vivax	vivapain-1	0.0064	0.1387	0.4604
Plasmodium vivax	vivapain-2	0.0107	0.3012	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0303	0.0303
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0107	0.3012	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0132	0.3986	0.3986
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0064	0.1387	0.4604
Plasmodium vivax	vivapain-3	0.0064	0.1387	0.4604
Echinococcus multilocularis	cysteine protease	0.0107	0.3012	0.3012
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0109	0.3093	1
Echinococcus granulosus	p2X purinoceptor 4	0.0132	0.3986	0.3986
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Loa Loa (eye worm)	hypothetical protein	0.0176	0.5655	0.5655
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Plasmodium vivax	unspecified product	0.0064	0.1387	0.4604
Onchocerca volvulus		0.0107	0.3012	0.5677
Entamoeba histolytica	cysteine proteinase, putative	0.0107	0.3012	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.1625	0.5255
Onchocerca volvulus		0.0167	0.5306	1
Echinococcus multilocularis	cathepsin b	0.0289	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0107	0.3012	0.3012
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Schistosoma mansoni	P2X receptor subunit	0.0132	0.3986	0.3986
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Echinococcus multilocularis	cathepsin L cysteine protease	0.0107	0.3012	0.3012
Trypanosoma cruzi	cysteine proteinase, putative	0.0064	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1625	0.1625
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.1387	0.4483
Echinococcus multilocularis	cathepsin b	0.0289	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Toxoplasma gondii	cathepsin CPL	0.0107	0.3012	0.9738
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0107	0.3012	0.3012
Echinococcus granulosus	cathepsin b	0.0289	1	1
Echinococcus multilocularis	cysteine protease	0.0107	0.3012	0.3012
Entamoeba histolytica	cysteine proteinase 2	0.0064	0.1387	0.4604
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0071	0.1625	0.1625
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0109	0.3093	1
Onchocerca volvulus		0.0107	0.3012	0.5677
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0064	0.1387	0.1387
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.1387	0.4483
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0036	0.0303	0.0303
Echinococcus granulosus	cathepsin L	0.0064	0.1387	0.1387
Brugia malayi	Papain family cysteine protease containing protein	0.0107	0.3012	0.3012
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0109	0.3093	0.3093
Plasmodium vivax	unspecified product	0.0036	0.0303	0.1007
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Brugia malayi	Papain family cysteine protease containing protein	0.0064	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0289	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0036	0.0303	0.0303
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0107	0.3012	0.3012
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Schistosoma mansoni	cathepsin F (C01 family)	0.0107	0.3012	0.3012
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5306	0.5306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Loa Loa (eye worm)	fibroinase	0.0107	0.3012	0.3012
Onchocerca volvulus	Cathepsin F homolog	0.0107	0.3012	0.5677
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Brugia malayi	Cathepsin L-like precursor	0.0071	0.1625	0.1625
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.1387	0.1387
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0109	0.3093	0.3093
Brugia malayi	Cathepsin L-like precursor	0.0107	0.3012	0.3012
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Loa Loa (eye worm)	ctsf protein	0.0107	0.3012	0.3012
Schistosoma mansoni	P2X receptor subunit	0.0132	0.3986	0.3986
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.3012	0.9738
Onchocerca volvulus		0.0107	0.3012	0.5677
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0303	0.0303
Echinococcus granulosus	cysteine protease	0.0064	0.1387	0.1387
Schistosoma mansoni	P2X receptor subunit	0.0132	0.3986	0.3986
Entamoeba histolytica	cysteine protease, putative	0.0064	0.1387	0.4604
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0.1625	0.5396
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0107	0.3012	0.3012
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0107	0.3012	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.3012	0.9738
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0107	0.3012	0.9526

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 63 nM	Inhibition of PKCtheta	ChEMBL.	19345579

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: CHEMBL511403

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 1010240