TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.748 | Formula: C18H15Cl3N2O2S
H donors: 1 H acceptors: 2 LogP: 5.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1Cl)CSC(=O)N1CCCc2c1c(Cl)cc(c2)Cl
InChi: 1S/C18H15Cl3N2O2S/c19-12-8-11-4-3-7-23(17(11)14(21)9-12)18(25)26-10-16(24)22-15-6-2-1-5-13(15)20/h1-2,5-6,8-9H,3-4,7,10H2,(H,22,24)
InChiKey: NTUKAXBBRWLMRL-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
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
Schistosoma mansoni	hypothetical protein	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
Trypanosoma congolense	RNA helicase, putative	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
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
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	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 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1464	0.1702
Brugia malayi	RNA binding protein	0.0071	0.2934	0.3164
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0739	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.1114	0.1152
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.2934	0.3164
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0739	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1701	0.1978
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.86	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.007	0.2845	0.3198
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0739	0.5
Schistosoma mansoni	hypothetical protein	0.0167	0.891	1
Brugia malayi	Bromodomain containing protein	0.0087	0.3959	0.4401
Entamoeba histolytica	hypothetical protein	0.0036	0.0744	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.161	0.1872
Echinococcus granulosus	lysosomal alpha glucosidase	0.0162	0.86	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1701	0.1676
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1701	0.1909
Brugia malayi	Bromodomain containing protein	0.0045	0.1286	0.1176
Schistosoma mansoni	hypothetical protein	0.0034	0.0625	0.0702
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0739	0.0709
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.161	0.1872
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.86	1
Brugia malayi	TAR-binding protein	0.0071	0.2934	0.3164
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0739	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0744	0.0835
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1701	0.1846
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2934	0.3293
Entamoeba histolytica	hypothetical protein	0.0036	0.0744	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1701	0.1846
Schistosoma mansoni	alpha-glucosidase	0.0139	0.7193	0.8073
Entamoeba histolytica	hypothetical protein	0.0036	0.0744	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2934	0.3293
Loa Loa (eye worm)	RNA binding protein	0.0071	0.2934	0.3411
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.2934	0.3411
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.0739	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1701	0.1846
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.161	0.1567
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0739	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0162	0.86	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0739	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0744	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2934	0.3293
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2934	0.3293
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2934	0.3293
Trypanosoma brucei	RNA helicase, putative	0.0167	0.891	1
Onchocerca volvulus		0.0094	0.4341	0.5
Echinococcus granulosus	tar DNA binding protein	0.0071	0.2934	0.3303
Brugia malayi	hypothetical protein	0.0036	0.0744	0.0521
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0739	0.0709
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.2934	0.3303
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.1114	0.1152
Schistosoma mansoni	alpha-glucosidase	0.0139	0.7193	0.8073
Loa Loa (eye worm)	hypothetical protein	0.005	0.1603	0.1864
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0744	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1292	0.1502
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0739	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3648	0.4241
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.007	0.2845	0.3198
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.0739	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.161	0.1567
Schistosoma mansoni	hypothetical protein	0.0036	0.0744	0.0835
Schistosoma mansoni	alpha glucosidase	0.0036	0.0739	0.083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1701	0.1909
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1701	0.1909
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0184	1	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0162	0.86	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0739	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0744	0.0715
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0625	0.0378
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1701	0.1846
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0739	0.086
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.2934	0.3411
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0739	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0139	0.0156
Schistosoma mansoni	bromodomain containing protein	0.0074	0.3106	0.3486
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0739	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0739	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0625	0.0727
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0739	0.0516

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay	ChEMBL.	19631528

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: CHEMBL1077725

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1103194