TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 349.489 | Formula: C22H23NOS
H donors: 1 H acceptors: 1 LogP: 5.36 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1c(Sc2ccccc2)cc([nH]c1=O)CCc1ccccc1)C
InChi: 1S/C22H23NOS/c1-16(2)21-20(25-19-11-7-4-8-12-19)15-18(23-22(21)24)14-13-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,23,24)
InChiKey: ABEXXUNJSCLTCF-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
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
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 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
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	222 aa	22.5 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1119	1	1
Onchocerca volvulus		0.1119	1	1
Loa Loa (eye worm)	cathepsin B	0.0432	0.0914	0.0914
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0586	0.2957	0.2957
Brugia malayi	cathepsin L-like precursor	0.0756	0.5198	0.5198
Brugia malayi	Cathepsin L-like precursor	0.1119	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0756	0.5198	0.5198
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0898	0.7079	0.7079
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0586	0.2957	0.2248
Brugia malayi	Cathepsin L-like precursor	0.0756	0.5198	0.5198
Echinococcus granulosus	cathepsin l1	0.0756	0.5198	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0586	0.2957	0.2248
Echinococcus multilocularis	cathepsin L cysteine protease	0.1119	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1119	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0432	0.0914	0.0914
Leishmania major	cathepsin L-like protease	0.1119	1	1
Toxoplasma gondii	cathepsin CPL	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0586	0.2957	0.2248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Onchocerca volvulus		0.1119	1	1
Loa Loa (eye worm)	hypothetical protein	0.0756	0.5198	0.5198
Entamoeba histolytica	cysteine proteinase, putative	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0432	0.0914	0.0914
Echinococcus granulosus	cathepsin b	0.0898	0.7079	0.5852
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0586	0.2957	0.2957
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0898	0.7079	0.7079
Plasmodium vivax	vivapain-2	0.1119	1	1
Echinococcus multilocularis	cysteine protease	0.1119	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1119	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0898	0.7079	0.7079
Trypanosoma cruzi	cysteine peptidase, putative	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0586	0.2957	0.2957
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0586	0.2957	0.2957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Echinococcus granulosus	cathepsin b	0.0898	0.7079	0.5852
Brugia malayi	Cathepsin L-like precursor	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0756	0.5198	0.4714
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0586	0.2957	0.2957
Echinococcus multilocularis	cathepsin L cysteine protease	0.1119	1	1
Leishmania major	cysteine peptidase A (CPA)	0.1119	1	1
Echinococcus multilocularis	cysteine protease	0.1119	1	1
Onchocerca volvulus	Cathepsin L homolog	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0756	0.5198	0.5198
Trypanosoma cruzi	cysteine proteinase, putative	0.0586	0.2957	0.2957
Onchocerca volvulus		0.1119	1	1
Brugia malayi	Cathepsin L-like precursor	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0586	0.2957	0.2957
Schistosoma mansoni	cathepsin F (C01 family)	0.0756	0.5198	0.5198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Echinococcus multilocularis	cathepsin b	0.0898	0.7079	0.5852
Loa Loa (eye worm)	ctsf protein	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Echinococcus granulosus	cathepsin l1	0.1119	1	1
Onchocerca volvulus		0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0586	0.2957	0.2957
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1119	1	1
Loa Loa (eye worm)	hypothetical protein	0.0756	0.5198	0.5198
Plasmodium vivax	vivapain-2	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Loa Loa (eye worm)	hypothetical protein	0.0756	0.5198	0.5198
Onchocerca volvulus		0.1119	1	1
Brugia malayi	Cathepsin L-like precursor	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Brugia malayi	Cathepsin L-like precursor	0.1119	1	1
Echinococcus multilocularis	cathepsin b	0.0898	0.7079	0.5852
Trypanosoma cruzi	cysteine peptidase, putative	0.1119	1	1
Giardia lamblia	Cathepsin B precursor	0.0432	0.0914	0.5
Plasmodium vivax	vivapain-3	0.0586	0.2957	0.2957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0586	0.2957	0.2248
Loa Loa (eye worm)	cysteine protease	0.1119	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0586	0.2957	0.2957
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Plasmodium vivax	vivapain-1	0.0586	0.2957	0.2957
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0756	0.5198	0.4714
Brugia malayi	cathepsin B-like cysteine proteinase	0.0898	0.7079	0.7079
Brugia malayi	Papain family cysteine protease containing protein	0.1119	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1119	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1119	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1119	1	1
Brugia malayi	Cathepsin L-like precursor	0.0756	0.5198	0.5198
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1119	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Giardia lamblia	Cathepsin B precursor	0.0432	0.0914	0.5
Loa Loa (eye worm)	hypothetical protein	0.0898	0.7079	0.7079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Entamoeba histolytica	cysteine protease, putative	0.1119	1	1
Onchocerca volvulus	Cathepsin L homolog	0.1119	1	1
Onchocerca volvulus	Cathepsin F homolog	0.1119	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0898	0.7079	0.7079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1119	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1119	1	1
Plasmodium vivax	unspecified product	0.0586	0.2957	0.2957
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1119	1	1
Leishmania major	cathepsin L-like protease	0.1119	1	1
Loa Loa (eye worm)	hypothetical protein	0.1119	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0586	0.2957	0.2957
Entamoeba histolytica	cysteine proteinase, putative	0.0756	0.5198	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1119	1	1
Onchocerca volvulus		0.1119	1	1
Loa Loa (eye worm)	fibroinase	0.1119	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0898	0.7079	0.7079
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1119	1	1
Giardia lamblia	Cathepsin B precursor	0.0432	0.0914	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.093 uM	Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system	ChEMBL.	25468035

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: CHEMBL3359512

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 952514