TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.413 | Formula: C17H17N5O4S
H donors: 2 H acceptors: 5 LogP: 2.73 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc2c(c1)OCCO2)CSc1nnc2n1c(C)c(c(n2)O)C
InChi: 1S/C17H17N5O4S/c1-9-10(2)22-16(19-15(9)24)20-21-17(22)27-8-14(23)18-11-3-4-12-13(7-11)26-6-5-25-12/h3-4,7H,5-6,8H2,1-2H3,(H,18,23)(H,19,20,24)
InChiKey: JFKFEEOFOYIJDE-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	Aberrant vpr protein	Starlite/ChEMBL	No references
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
Schistosoma mansoni	DNA helicase recq5	0.001	0.025	0.024
Loa Loa (eye worm)	hypothetical protein	0.001	0.025	0.042
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.025	0.0089
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0947	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.5663	0.9875
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1981	0.1973
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.025	0.4422
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.025	0.0089
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0697	0.0688
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0947	1
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0562	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0162	0.0266
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0394	0.5
Schistosoma mansoni	smad	0.0008	0.0162	0.0153
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.025	0.0089
Schistosoma mansoni	DNA helicase recq1	0.001	0.025	0.024
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0947	0.1637
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0162	0.0153
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.025	0.4422
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1981	0.1973
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1981	0.3444
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.025	0.0089
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.025	0.016
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1981	0.1849
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.001	0.5
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0947	0.1427
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0553	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0162	0.0153
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0803	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0394	0.5
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.025	0.5
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0394	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1981	0.1973
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0947	0.0798
Brugia malayi	MH2 domain containing protein	0.0118	0.5663	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1981	0.1849
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	Smad4	0.0008	0.0162	0.0153
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.025	0.042
Entamoeba histolytica	recQ family DNA helicase	0.0005	0.001	0.0241
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0162	0.0153
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.5663	0.9875
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1981	0.1849
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0162	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0119	0.5734	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0394	1
Loa Loa (eye worm)	Smad1	0.0008	0.0162	0.0266
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1981	0.1849
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0162	0.0266
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1981	0.3307
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0947	0.0798
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.025	0.016

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.9285 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)	4.6109 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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1727368

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 1528827