Detailed information for compound 1645545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.474 | Formula: C10H11N3OS4
  • H donors: 0 H acceptors: 0 LogP: 2.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N(C)C)/N=c/1\ssc(=S)n1Cc1ccco1
  • InChi: 1S/C10H11N3OS4/c1-12(2)8(15)11-9-13(10(16)18-17-9)6-7-4-3-5-14-7/h3-5H,6H2,1-2H3/b11-9-
  • InChiKey: FWHDXWLCPICIAQ-LUAWRHEFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA helicase recq1 0.0012 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0146 0.0107 0.0104
Echinococcus granulosus thymidylate synthase 0.0456 0.0345 0.0342
Giardia lamblia Sgs1 DNA helicase, putative 0.0012 0.0004 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.556 0.4258 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0012 0.0004 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0106 0.0103
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0013 0.0013
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0038 0.0035
Loa Loa (eye worm) hypothetical protein 0.0019 0.001 0.0007
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0012 0.0004 0.0002
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.305 1 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0003 0.0003
Echinococcus multilocularis geminin 0.0205 0.0152 0.0149
Schistosoma mansoni hypothetical protein 0.0019 0.001 0.001
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.001 0.0007
Leishmania major dihydrofolate reductase-thymidylate synthase 0.556 0.4258 1
Chlamydia trachomatis dihydrofolate reductase 1.305 1 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0004 0.0011
Echinococcus granulosus geminin 0.0205 0.0152 0.0149
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0106 0.0103
Echinococcus granulosus dihydrofolate reductase 1.305 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0038 0.0035
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.001 0.0007
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0003 0.0003
Schistosoma mansoni smad 0.001 0.0003 0.0003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0038 0.0038
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0041 0.0039
Schistosoma mansoni Smad4 0.001 0.0003 0.0003
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0038 0.0035
Loa Loa (eye worm) thymidylate synthase 0.0456 0.0345 0.0342
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0018 0.067
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0027 0.0024
Echinococcus granulosus GPCR family 2 0.0019 0.001 0.0007
Schistosoma mansoni hypothetical protein 0.0205 0.0152 0.0152
Loa Loa (eye worm) dihydrofolate reductase 1.305 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0041 0.0039
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.001 0.0007
Loa Loa (eye worm) RecQ helicase 0.0029 0.0018 0.0015
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.305 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.305 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0456 0.0345 0.0186
Echinococcus granulosus bloom syndrome protein 0.0029 0.0018 0.0015
Loa Loa (eye worm) hypothetical protein 0.0012 0.0004 0.0002
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0004 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0038 0.0038
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.001 0.0007
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.556 0.4258 1
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0018 0.0015
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0004 0.0011
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0015 0.0024
Schistosoma mansoni hypothetical protein 0.0019 0.001 0.001
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0004 0.0002
Schistosoma mansoni DNA helicase recq5 0.0012 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0205 0.0152 0.0152
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.556 0.4258 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0038 0.0035
Brugia malayi Latrophilin receptor protein 2 0.0019 0.001 0.0007
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0018 0.0015
Schistosoma mansoni hypothetical protein 0.0019 0.001 0.001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0041 0.0039
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0041 0.0039
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.556 0.4258 1
Echinococcus multilocularis thymidylate synthase 0.0456 0.0345 0.0342
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0217 0.0162 0.0363
Brugia malayi Dihydrofolate reductase 1.305 1 1
Brugia malayi hypothetical protein 0.0217 0.0162 0.0159
Loa Loa (eye worm) hypothetical protein 0.0041 0.0027 0.0024
Schistosoma mansoni hypothetical protein 0.0019 0.001 0.001
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0018 0.067
Schistosoma mansoni smad1 5 8 and 0.001 0.0003 0.0003
Echinococcus multilocularis dihydrofolate reductase 1.305 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0038 0.0035
Schistosoma mansoni hypothetical protein 0.0041 0.0027 0.0027
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0456 0.0345 0.0345
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0038 0.0038
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0007 1
Brugia malayi thymidylate synthase 0.0456 0.0345 0.0342
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0012 0.0004 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0217 0.0162 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.001 0.0007
Brugia malayi MH2 domain containing protein 0.0144 0.0106 0.0103
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0012 0.0004 0.0002
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0012 0.0004 0.0002
Onchocerca volvulus 0.0456 0.0345 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0003 0.0003
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.001 0.0024
Schistosoma mansoni dihydrofolate reductase 1.305 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0038 0.0035
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.001 0.0007
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.556 0.4258 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.001 0.0007

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.657 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.421 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.914 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.711 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.623 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.421 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.376 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.254 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.491 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

Bibliographic References

No literature references available for this target.

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