TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 275.227 | Formula: C11H12F3N3O2
H donors: 2 H acceptors: 3 LogP: 2.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cc2n(n1)C(CC(N2)C1CC1)C(F)(F)F
InChi: 1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)
InChiKey: TZBYPYVUQVLWKJ-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0115	0.0981	0.649
Schistosoma mansoni	thyroid hormone receptor	0.0115	0.0981	0.0981
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0115	0.0981	0.649
Echinococcus granulosus	geminin	0.0205	0.2606	0.2606
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0365	0.5504	1
Echinococcus multilocularis	FTZ F1 alpha	0.0115	0.0981	0.1102
Brugia malayi	Nuclear hormone receptor-like 1	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Echinococcus granulosus	peroxidasin	0.0091	0.0552	0.0552
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0115	0.0981	0.0981
Brugia malayi	Steroid receptor seven-up type 2	0.0115	0.0981	0.649
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.2026	0.3643
Brugia malayi	MH2 domain containing protein	0.0144	0.1511	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0115	0.0981	0.649
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0115	0.0981	0.649
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0115	0.0981	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Onchocerca volvulus	Bile acid receptor homolog	0.0115	0.0981	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0115	0.0981	0.0981
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0115	0.0981	0.649
Onchocerca volvulus	Protein ultraspiracle homolog	0.0115	0.0981	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0115	0.0981	0.649
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0115	0.0981	0.649
Schistosoma mansoni	RAR-like nuclear receptor	0.0115	0.0981	0.0981
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0115	0.0981	0.0981
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0115	0.0981	0.649
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0115	0.0981	0.0981
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0115	0.0981	0.1102
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.5504	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0115	0.0981	0.1102
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0115	0.0981	0.649
Mycobacterium ulcerans	hypothetical protein	0.0192	0.2379	0.5
Brugia malayi	Peroxidasin	0.0091	0.0552	0.3649
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.0552	0.3649
Schistosoma mansoni	coup transcription factor	0.0115	0.0981	0.0981
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0115	0.0981	0.649
Loa Loa (eye worm)	steroid hormone receptor	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1511	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Brugia malayi	steroid hormone receptor	0.0115	0.0981	0.649
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.0552	0.3649
Brugia malayi	Blistered cuticle protein 3	0.0091	0.0552	0.3649
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.5504	1
Brugia malayi	ecdysteroid receptor	0.0115	0.0981	0.649
Brugia malayi	hypothetical protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.0552	0.3649
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0115	0.0981	0.1102
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1511	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0552	0.8902	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	blistered cuticle protein 3	0.0091	0.0552	0.3649
Echinococcus multilocularis	geminin	0.0205	0.2606	0.2927
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0115	0.0981	0.0981
Echinococcus granulosus	FTZ F1 alpha	0.0115	0.0981	0.0981
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.2379	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0115	0.0981	0.0981
Schistosoma mansoni	nuclear hormone receptor	0.0115	0.0981	0.0981
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0115	0.0981	0.649
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0115	0.0981	0.0981
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0115	0.0981	0.649
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0115	0.0981	0.649
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0115	0.0981	0.1102
Schistosoma mansoni	retinoic acid receptor RXR	0.0613	1	1
Schistosoma mansoni	peroxidasin	0.0091	0.0552	0.0552
Schistosoma mansoni	peroxidasin	0.0091	0.0552	0.0552
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.0552	0.3649
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0115	0.0981	0.1102
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Onchocerca volvulus		0.0115	0.0981	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0115	0.0981	0.0981
Brugia malayi	nuclear hormone receptor	0.0115	0.0981	0.649
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Schistosoma mansoni	thyroid hormone receptor	0.0115	0.0981	0.0981
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.0552	0.3649
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0115	0.0981	0.1102
Brugia malayi	nuclear receptor NHR-88	0.0115	0.0981	0.649
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0115	0.0981	0.649
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0115	0.0981	0.0981
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Schistosoma mansoni	hypothetical protein	0.0205	0.2606	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0115	0.0981	0.0981
Schistosoma mansoni	hypothetical protein	0.0205	0.2606	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0981	0.649
Leishmania major	mitochondrial DNA polymerase beta	0.0365	0.5504	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0115	0.0981	0.1102
Echinococcus multilocularis	peroxidasin	0.0091	0.0552	0.062
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.0552	0.3649
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.0552	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Echinococcus multilocularis	ecdysone induced protein 78C	0.0115	0.0981	0.1102
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0115	0.0981	0.649
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0115	0.0981	0.0981
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0115	0.0981	0.0981
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0115	0.0981	0.0981
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0115	0.0981	0.649
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0115	0.0981	0.0981
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0115	0.0981	0.649
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0552	0.3649

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.0787 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	23.7781 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1880316

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1550957