TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.815 | Formula: C17H13ClN2O3S
H donors: 0 H acceptors: 2 LogP: 4.1 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)CSc1nnc(o1)c1ccc2c(c1)OCCO2
InChi: 1S/C17H13ClN2O3S/c18-13-3-1-2-11(8-13)10-24-17-20-19-16(23-17)12-4-5-14-15(9-12)22-7-6-21-14/h1-5,8-9H,6-7,10H2
InChiKey: HKQXGYSSFIQKQG-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	telomerase reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Theileria parva	hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Onchocerca volvulus	Telomerase reverse transcriptase homolog	Get druggable targets OG5_131652	All targets in OG5_131652
Brugia malayi	Telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Babesia bovis	conserved hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652

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
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0505	1
Leishmania major	telomerase reverse transcriptase, putative	0.0103	0.2634	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0103	0.2634	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0082	0.0266
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0129	0.0112
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.3045	0.9875
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0505	0.1637
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0129	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3083	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0103	0.2634	1
Schistosoma mansoni	DNA helicase recq5	0.001	0.0129	0.0301
Schistosoma mansoni	hypothetical protein	0.0164	0.4297	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0082	0.0191
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.037	0.0862
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0082	0.0191
Giardia lamblia	Telomerase catalytic subunit	0.0103	0.2634	1
Schistosoma mansoni	hypothetical protein	0.0164	0.4297	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0082	0.0191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1062	0.2471
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.3045	0.9875
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0129	0.0112
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0505	0.0591
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0505	1
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0103	0.2634	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1062	0.2324
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1062	0.137
Schistosoma mansoni	DNA helicase recq1	0.001	0.0129	0.0301
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0082	0.0191
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1062	0.2324
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0082	0.0266
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0207	0.0786
Loa Loa (eye worm)	Smad1	0.0008	0.0082	0.0266
Echinococcus granulosus	geminin	0.0164	0.4297	1
Brugia malayi	MH2 domain containing protein	0.0118	0.3045	0.4144
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0129	0.042
Brugia malayi	Telomerase reverse transcriptase	0.0273	0.7232	1
Schistosoma mansoni	Smad4	0.0008	0.0082	0.0191
Toxoplasma gondii	RNA-directed DNA polymerase	0.0103	0.2634	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0103	0.2634	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0293	0.1111
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0129	0.0112
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1062	0.2324
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0129	0.0112
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0129	0.0066
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0505	0.1003
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0129	0.0491
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.00000000010881	0.5
Schistosoma mansoni	smad	0.0008	0.0082	0.0191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1062	0.2471
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1062	0.2471
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1062	0.2324
Echinococcus multilocularis	geminin	0.0164	0.4297	1
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0207	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1062	0.3444
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0427	0.1189
Trypanosoma brucei	telomerase reverse transcriptase	0.0103	0.2634	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0129	0.0066
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0505	0.1003
Loa Loa (eye worm)	hypothetical protein	0.001	0.0129	0.042

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.34 uM	Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay	ChEMBL.	21962523
IC50 (functional)	= 26.91 uM	Antiproliferative activity against human BGC823 cells after 48 hrs by MTT assay	ChEMBL.	21962523
IC50 (functional)	= 31.78 uM	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	ChEMBL.	21962523
IC50 (functional)	= 33.36 uM	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	ChEMBL.	21962523

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: CHEMBL1917273

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1565726