TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 293.295 | Formula: C17H12FN3O
H donors: 0 H acceptors: 2 LogP: 4.08 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)COc1cc2nncn2c2c1cccc2
InChi: 1S/C17H12FN3O/c18-13-5-3-4-12(8-13)10-22-16-9-17-20-19-11-21(17)15-7-2-1-6-14(15)16/h1-9,11H,10H2
InChiKey: XJTOMLZFUFJSCT-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0029	0.0813	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.022	0.9075	0.9056
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0242	1	1
Schistosoma mansoni	inositol monophosphatase	0.0032	0.0957	0.0957
Echinococcus multilocularis	sodium bile acid cotransporter	0.0242	1	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0242	1	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0032	0.0957	1
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Echinococcus multilocularis	sodium bile acid cotransporter	0.0242	1	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0029	0.0813	0.5
Onchocerca volvulus		0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Onchocerca volvulus		0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Leishmania major	cathepsin L-like protease	0.0055	0.1957	0.383
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0014	0.0206	0.5
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Echinococcus granulosus	sodium bile acid cotransporter	0.0242	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Loa Loa (eye worm)	ctsf protein	0.0014	0.0206	0.0206
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0098	0.3807	0.3807
Onchocerca volvulus		0.0014	0.0206	0.0206
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.022	0.9075	0.9075
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0032	0.0957	0.1643
Brugia malayi	P38 map kinase family protein 2	0.0121	0.4778	0.4778
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1957	0.383
Plasmodium vivax	vivapain-2	0.0014	0.0206	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0121	0.4778	0.4668
Onchocerca volvulus		0.0242	1	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0121	0.4778	0.4778
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0032	0.0957	0.1643
Trichomonas vaginalis	inositol monophosphatase, putative	0.0032	0.0957	1
Brugia malayi	Stress-activated protein kinase jnk-1	0.022	0.9075	0.9075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Loa Loa (eye worm)	cysteine protease	0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus granulosus	cathepsin l1	0.0014	0.0206	0.0206
Echinococcus granulosus	mitogen activated protein kinase 11	0.0121	0.4778	0.4778
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0121	0.4778	0.4668
Leishmania major	cathepsin L-like protease	0.0055	0.1957	0.383
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0014	0.0206	0.0206
Loa Loa (eye worm)	fibroinase	0.0014	0.0206	0.0206
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0121	0.4778	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trypanosoma cruzi	major cysteine proteinase, putative	0.0043	0.1449	0.2718
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0014	0.0206	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0014	0.0206	0.0206
Onchocerca volvulus	Cathepsin L homolog	0.0014	0.0206	0.0206
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Echinococcus granulosus	inositol monophosphatase 1	0.0032	0.0957	0.0957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Trypanosoma cruzi	cruzipain precursor, putative	0.0055	0.1957	0.383
Echinococcus multilocularis	sodium bile acid cotransporter	0.0242	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0121	0.4778	0.4668
Onchocerca volvulus		0.0014	0.0206	0.0206
Schistosoma mansoni	inositol monophosphatase	0.0032	0.0957	0.0957
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Loa Loa (eye worm)	inositol-1	0.0032	0.0957	0.0957
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0032	0.0957	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0121	0.4778	0.4668
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0032	0.0957	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Brugia malayi	Inositol-1	0.0032	0.0957	0.0957
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Loa Loa (eye worm)	hypothetical protein	0.013	0.5206	0.5206
Echinococcus granulosus	sodium bile acid cotransporter	0.0242	1	1
Schistosoma mansoni	sodium-bile acid cotransporter	0.0144	0.5776	0.5776
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0032	0.0957	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.9075	0.9075
Onchocerca volvulus		0.0014	0.0206	0.0206
Onchocerca volvulus	Cathepsin L homolog	0.0014	0.0206	0.0206
Brugia malayi	Papain family cysteine protease containing protein	0.0014	0.0206	0.0206
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0121	0.4778	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0032	0.0957	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Plasmodium vivax	vivapain-2	0.0014	0.0206	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.005	0.1751	0.3379
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1957	0.383
Onchocerca volvulus		0.0014	0.0206	0.0206
Echinococcus multilocularis	inositol monophosphatase 1	0.0032	0.0957	0.0767
Entamoeba histolytica	cysteine proteinase, putative	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0014	0.0206	0.0206
Echinococcus granulosus	c-Jun N-terminal kinases	0.022	0.9075	0.9075
Entamoeba histolytica	cysteine proteinase, putative	0.0014	0.0206	0.2152
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Entamoeba histolytica	cysteine protease, putative	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Brugia malayi	Cathepsin L-like precursor	0.0014	0.0206	0.0206
Onchocerca volvulus		0.0014	0.0206	0.0206
Brugia malayi	hypothetical protein	0.013	0.5206	0.5206
Schistosoma mansoni	cathepsin F (C01 family)	0.0014	0.0206	0.0206
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0121	0.4778	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus granulosus	mitogen activated protein kinase 14	0.0121	0.4778	0.4778
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0014	0.0206	0.2152
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0014	0.0206	0.0206
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0014	0.0206	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0014	0.0206	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0121	0.4778	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0032	0.0957	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.1957	0.2616
Leishmania major	cathepsin L-like protease	0.0055	0.1957	0.383
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0014	0.0206	0.2152
Onchocerca volvulus		0.013	0.5206	0.5206
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1957	0.383
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0032	0.0957	0.1643

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 100 mg Kg-1	Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against maximal electroshock-induced seizure after 30 mins	ChEMBL.	18752871

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: CHEMBL471904

Bibliographic References

No literature references available for this target.

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Detailed information for compound 973041