Detailed information for compound 1056030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.463 | Formula: C20H19N5S
  • H donors: 0 H acceptors: 3 LogP: 3.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C(c1cccnc1)N1CCN(CC1)c1nccs1
  • InChi: 1S/C20H19N5S/c21-14-16-3-5-17(6-4-16)19(18-2-1-7-22-15-18)24-9-11-25(12-10-24)20-23-8-13-26-20/h1-8,13,15,19H,9-12H2
  • InChiKey: VWFCONXDIHVJOK-UHFFFAOYSA-N  

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 hypothetical protein 0.0011 0.0035 0.0002
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0158 0.0747
Loa Loa (eye worm) BRM protein 0.0042 0.0962 0.1783
Brugia malayi hypothetical protein 0.0035 0.0757 0.1388
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0056 0.14 1
Onchocerca volvulus 0.0182 0.5237 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0158 0.0747
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0757 0.4385
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.5237 0.4847
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0158 0.0752
Loa Loa (eye worm) BRM protein 0.0034 0.072 0.1317
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0158 0.0752
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0096 0.2623 0.2019
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.5237 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0158 0.0752
Entamoeba histolytica hypothetical protein 0.0096 0.2623 0.2019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1168 0.2179
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.5237 0.4847
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.5237 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0158 0.0237
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0182 0.5237 1
Schistosoma mansoni hypothetical protein 0.0015 0.0158 0.0747
Echinococcus multilocularis Chromo domain 0.0011 0.0035 0.0002
Schistosoma mansoni hypothetical protein 0.0035 0.0757 0.4385
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0158 0.0236
Echinococcus granulosus Chromo domain 0.0011 0.0035 0.0002
Echinococcus granulosus GPCR family 2 0.0015 0.0158 0.0747
Echinococcus granulosus global transcription activator snf2l2 0.0065 0.1682 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0158 0.0752
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.5237 1
Leishmania major hypothetical protein, conserved 0.0056 0.14 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0158 0.0752
Loa Loa (eye worm) hypothetical protein 0.0048 0.1168 0.2179
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.5237 1
Echinococcus multilocularis global transcription activator snf2l2 0.0065 0.1682 1
Schistosoma mansoni helicase 0.0065 0.1682 1
Schistosoma mansoni hypothetical protein 0.0033 0.07 0.4043
Echinococcus multilocularis GPCR, family 2 0.0015 0.0158 0.0747
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0158 0.0747
Giardia lamblia DNA repair protein RAD52 0.0338 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.07 0.128
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0158 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0158 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.07 0.128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0158 0.0237
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1168 0.2179
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.14 0.2598
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.14 1
Schistosoma mansoni hypothetical protein 0.0015 0.0158 0.0747
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.5237 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0158 0.0236
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0158 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.14 1
Brugia malayi BRM protein 0.0065 0.1682 0.3166
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0158 0.0747
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0182 0.5237 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0158 1
Schistosoma mansoni hypothetical protein 0.0015 0.0158 0.0747
Schistosoma mansoni hypothetical protein 0.0015 0.0158 0.0747
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0158 0.0238
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0158 0.0752
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0182 0.5237 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.5237 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0158 0.0752
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0757 0.4385
Toxoplasma gondii SWI2/SNF2 Brahma-like putative 0.0012 0.0053 0.3327
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0757 0.4385
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.14 0.2598
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0126 0.3527 1
Brugia malayi isocitrate dehydrogenase 0.0015 0.0158 0.0237
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0158 0.0237
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1168 0.2179

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0495 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.05 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen TcVI extracellular trypomastigotes forms transfected with beta-galactosidase gene infected in rat L6 cells assessed as inhibition of parasite growth after 4 days ChEMBL. 23462713
IC90 (functional) = 0.159 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23462713

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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