TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.342 | Formula: C19H15F3N4O4
H donors: 0 H acceptors: 4 LogP: 3.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1cn2c(n1)OC[C@H](C2)OCc1cncc(c1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C19H15F3N4O4/c20-19(21,22)15-3-1-13(2-4-15)14-5-12(6-23-7-14)10-29-16-8-25-9-17(26(27)28)24-18(25)30-11-16/h1-7,9,16H,8,10-11H2/t16-/m0/s1
InChiKey: INVISNUJFNRVRQ-INIZCTEOSA-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
Loa Loa (eye worm)	hypothetical protein	0.0291	1	1
Brugia malayi	celfurPC protein	0.0235	0.7936	0.7899
Schistosoma mansoni	histone-lysine n-methyltransferase seto7	0.0065	0.1733	0.1585
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Schistosoma mansoni	cyclins	0.003	0.0447	0.0276
Echinococcus multilocularis	neuroendocrine convertase 2	0.0183	0.6035	0.755
Trypanosoma cruzi	cyclin 6, putative	0.0049	0.1117	0.5
Toxoplasma gondii	hypothetical protein	0.0023	0.0178	0.001
Loa Loa (eye worm)	endoprotease bli-4	0.0291	1	1
Toxoplasma gondii	histone lysine methyltransferase SET8	0.0065	0.1733	1
Trichomonas vaginalis	cyclin B3, putative	0.003	0.0447	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Trichomonas vaginalis	hypothetical protein	0.0056	0.1394	0.2028
Giardia lamblia	High cysteine membrane protein Group 2	0.0108	0.3295	1
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0023	0.0176	0.0176
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0447	0.0321
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Echinococcus multilocularis	cyclin b3	0.003	0.0447	0.0349
Echinococcus multilocularis	beta adrenergic receptor kinase	0.009	0.262	0.3149
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Trichomonas vaginalis	cyclins, putative	0.003	0.0447	0.0321
Schistosoma mansoni	furin-1 (S08 family)	0.0126	0.3971	0.3863
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1158	0.0999
Echinococcus granulosus	protein will die slowly	0.0133	0.4193	0.4089
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.003	0.0447	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Echinococcus granulosus	beta-adrenergic receptor kinase	0.009	0.262	0.2487
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Echinococcus multilocularis	cyclin B	0.0049	0.1117	0.1212
Echinococcus granulosus	histone lysine n methyltransferase setd8	0.0065	0.1733	0.1585
Brugia malayi	proprotein convertase 2	0.0183	0.6035	0.5964
Onchocerca volvulus		0.0133	0.4193	1
Trichomonas vaginalis	cyclin B, putative	0.003	0.0447	0.0321
Onchocerca volvulus		0.0049	0.1117	0.2342
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Brugia malayi	Will die slowly protein	0.0133	0.4193	0.4089
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trichomonas vaginalis	cyclin B, putative	0.0049	0.1117	0.1528
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trichomonas vaginalis	cyclin B, putative	0.0049	0.1117	0.1528
Schistosoma mansoni	serine/threonine protein kinase	0.009	0.262	0.2487
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.009	0.262	0.262
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1158	0.0999
Trypanosoma cruzi	cyclin, putative	0.0049	0.1117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1117	0.1117
Echinococcus granulosus	cyclin B	0.0049	0.1117	0.0958
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Loa Loa (eye worm)	WD40 repeat protein	0.0133	0.4193	0.4193
Brugia malayi	neuroendocrine convertase 1 precursor	0.0183	0.6035	0.5964
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0056	0.1394	0.2028
Schistosoma mansoni	cyclin B	0.0049	0.1117	0.0958
Echinococcus granulosus	G protein coupled receptor kinase 1	0.008	0.2279	0.2141
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.058	0.0411
Brugia malayi	Protein set-1	0.0065	0.1733	0.1585
Giardia lamblia	G2/mitotic-specific cyclin B	0.0049	0.1117	0.2352
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Trichomonas vaginalis	WD repeat domain, putative	0.0133	0.4193	0.7074
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Echinococcus granulosus	Furin 1	0.0069	0.185	0.1704
Loa Loa (eye worm)	cyclin domain-containing protein	0.003	0.0447	0.0447
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1158	0.1158
Echinococcus granulosus	cyclins	0.003	0.0447	0.0276
Trypanosoma brucei	mitotic cyclin 6	0.0049	0.1117	0.5
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0069	0.185	0.1704
Entamoeba histolytica	cyclin, putative	0.0049	0.1117	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.3515	0.3515
Echinococcus granulosus	cyclins	0.003	0.0447	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1117	0.1117
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0291	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Schistosoma mansoni	cyclin B3	0.003	0.0447	0.0276
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0177	0.5815	1
Trichomonas vaginalis	cyclins, putative	0.0049	0.1117	0.1528
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0049	0.1117	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1158	0.1158
Giardia lamblia	Furin precursor putative serine protease	0.0056	0.1394	0.3325
Trichomonas vaginalis	cyclin D, putative	0.003	0.0447	0.0321
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0177	0.5815	1
Trichomonas vaginalis	cyclin B, putative	0.0049	0.1117	0.1528
Leishmania major	cyclin	0.0049	0.1117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1733	0.1733
Trichomonas vaginalis	cyclins, putative	0.0049	0.1117	0.1528
Echinococcus granulosus	neuroendocrine convertase 2	0.0183	0.6035	0.5964
Trichomonas vaginalis	cyclins, putative	0.0049	0.1117	0.1528
Echinococcus granulosus	cyclins	0.003	0.0447	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Echinococcus multilocularis	protein will die slowly	0.0133	0.4193	0.5176
Plasmodium vivax	SET domain protein, putative	0.0065	0.1733	1
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Schistosoma mansoni	hypothetical protein	0.0133	0.4193	0.4089
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Echinococcus granulosus	cyclin B3 1	0.003	0.0447	0.0276
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0056	0.1394	0.2028
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trypanosoma cruzi	cyclin, putative	0.0049	0.1117	0.5
Echinococcus multilocularis	cyclins	0.003	0.0447	0.0349
Brugia malayi	Cyclin, N-terminal domain containing protein	0.003	0.0447	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0176	0.0176
Echinococcus multilocularis	cyclin B3 1	0.003	0.0447	0.0349
Echinococcus granulosus	cyclins	0.003	0.0447	0.0276
Plasmodium falciparum	cyclin	0.003	0.0447	0.1741
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.003	0.0447	0.0276
Echinococcus multilocularis		0.0235	0.7936	1
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0049	0.1117	0.5
Trichomonas vaginalis	cyclins, putative	0.0049	0.1117	0.1528
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0049	0.1117	0.0958
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.008	0.2279	0.271
Echinococcus granulosus	furin	0.0291	1	1
Loa Loa (eye worm)	proprotein convertase 2	0.0069	0.185	0.185
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0177	0.5815	0.574
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.185	0.285
Plasmodium falciparum	SET domain protein, putative	0.0065	0.1733	1
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0056	0.1394	0.2028
Schistosoma mansoni	hypothetical protein	0.0034	0.058	0.0411
Schistosoma mansoni	hypothetical protein	0.0056	0.1394	0.124
Echinococcus multilocularis	histone lysine n methyltransferase setd8	0.0065	0.1733	0.2006
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0177	0.5815	0.7267
Echinococcus multilocularis	Furin 1	0.0069	0.185	0.2157
Trichomonas vaginalis	cyclin D, putative	0.003	0.0447	0.0321
Trichomonas vaginalis	cyclin A, putative	0.0049	0.1117	0.1528
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0049	0.1117	0.0958
Echinococcus granulosus	cyclin b3	0.003	0.0447	0.0276
Schistosoma mansoni	serine/threonine protein kinase	0.009	0.262	0.2487
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1394	0.2028
Echinococcus granulosus	cyclins	0.003	0.0447	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0034	0.058	0.058
Trichomonas vaginalis	cyclin B, putative	0.0049	0.1117	0.1528

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.15 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv by MABA method	ChEMBL.	21069962
MIC (functional)	= 3.5 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv by LORA method	ChEMBL.	21069962

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: CHEMBL1629753

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1465785