TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.387 | Formula: C15H18FN3S
H donors: 1 H acceptors: 0 LogP: 3.06 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CC(=CN1Cc2cc(F)cc3c2n(C[C@@H]1C)c(=S)[nH]3)C
InChi: 1S/C15H18FN3S/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-6,10H,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChiKey: XGULEBRNTWJUHP-JTQLQIEISA-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
Human immunodeficiency virus 1	Reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Candida albicans	ReverseTranscriptase similar to fruit fly Tom element	Reverse transcriptase	259 aa	244 aa	27.9 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0204	0.0204
Brugia malayi	Zinc finger, C2H2 type family protein	0.0264	0.3546	0.3546
Schistosoma mansoni	alpha-glucosidase	0.0146	0.1695	0.1695
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0264	0.3546	1
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0675	1	0.5
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0264	0.3546	1
Schistosoma mansoni	tar DNA-binding protein	0.013	0.145	0.145
Schistosoma mansoni	eyes absent homolog	0.0085	0.0747	0.0747
Schistosoma mansoni	hypothetical protein	0.0167	0.2026	0.2026
Schistosoma mansoni	alpha-glucosidase	0.0146	0.1695	0.1695
Schistosoma mansoni	tar DNA-binding protein	0.013	0.145	0.145
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0169	0.2064	0.3116
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0675	1	0.5
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0675	1	1
Loa Loa (eye worm)	RNA binding protein	0.013	0.145	0.219
Echinococcus granulosus	lysosomal alpha glucosidase	0.0169	0.2064	0.5821
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0105	0.0295
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0105	0.0105
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.013	0.145	0.219
Brugia malayi	RNA binding protein	0.013	0.145	0.145
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0264	0.3546	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0105	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0204	0.0309
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0204	0.0204
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0105	0.0295
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0675	1	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0264	0.3546	1
Brugia malayi	TAR-binding protein	0.013	0.145	0.145
Echinococcus granulosus	tar DNA binding protein	0.013	0.145	0.409
Loa Loa (eye worm)	runx1	0.0058	0.0316	0.0477
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0204	0.0309
Schistosoma mansoni	tar DNA-binding protein	0.013	0.145	0.145
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0264	0.3546	0.3546
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.2064	0.5821
Onchocerca volvulus		0.046	0.6623	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0675	1	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0675	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0169	0.2064	0.2064
Echinococcus multilocularis	tar DNA binding protein	0.013	0.145	0.409
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0264	0.3546	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0264	0.3546	1
Trypanosoma brucei	RNA helicase, putative	0.0167	0.2026	0.2026
Echinococcus multilocularis	Protein lozenge	0.0058	0.0316	0.0891
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0105	0.0105
Brugia malayi	hypothetical protein	0.0085	0.0747	0.0747
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0105	0.0158
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0105	0.0105
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0675	1	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0675	1	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0264	0.3546	1
Loa Loa (eye worm)	TAR-binding protein	0.013	0.145	0.219
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0675	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.046	0.6623	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0675	1	0.5
Schistosoma mansoni	lozenge	0.0058	0.0316	0.0316
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0675	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0105	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.013	0.145	0.145
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0675	1	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.013	0.145	0.145
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0747	0.1128
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0264	0.3546	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0264	0.3546	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0747	0.1128
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0264	0.3546	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0675	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0264	0.3546	1
Leishmania major	dihydroorotate dehydrogenase	0.0675	1	1
Loa Loa (eye worm)	hypothetical protein	0.046	0.6623	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.2064	0.5821
Schistosoma mansoni	tar DNA-binding protein	0.013	0.145	0.145
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0105	0.0295
Brugia malayi	hypothetical protein	0.046	0.6623	0.6623

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.602	Inhibition of HIV1 reverse transcriptase	ChEMBL.	18760864

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: CHEMBL520619

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 1017591