Detailed information for compound 1592045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.412 | Formula: C15H21N3S
  • H donors: 1 H acceptors: 0 LogP: 3.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=S)N1CC(C(=N1)c1ccccc1)C
  • InChi: 1S/C15H21N3S/c1-3-4-10-16-15(19)18-11-12(2)14(17-18)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,16,19)
  • InChiKey: SLJMTIFAGJJEKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0133 0.1005
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0547 0.2712 0.5
Brugia malayi Pre-SET motif family protein 0.0032 0.0133 0.0152
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0322 0.0412
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0135 0.102
Schistosoma mansoni hypothetical protein 0.0069 0.0322 1
Schistosoma mansoni hypothetical protein 0.0032 0.0135 0.419
Brugia malayi Pre-SET motif family protein 0.0218 0.1066 0.144
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.4137
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0135 0.102
Schistosoma mansoni cpg binding protein 0.003 0.0125 0.3881
Brugia malayi follicle stimulating hormone receptor 0.023 0.1126 0.1524
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0135 0.102
Brugia malayi CXXC zinc finger family protein 0.0029 0.0117 0.0129
Loa Loa (eye worm) hypothetical protein 0.0155 0.0751 0.6235
Trichomonas vaginalis set domain proteins, putative 0.0248 0.1216 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0135 0.0154
Echinococcus granulosus GPCR family 2 0.0032 0.0135 0.102
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0483 0.0635
Loa Loa (eye worm) hypothetical protein 0.0032 0.0133 0.0938
Toxoplasma gondii RNA-directed DNA polymerase 0.0547 0.2712 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0547 0.2712 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0547 0.2712 0.5
Giardia lamblia Telomerase catalytic subunit 0.0547 0.2712 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0547 0.2712 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0483 0.3938
Trypanosoma brucei telomerase reverse transcriptase 0.0547 0.2712 0.5
Brugia malayi Telomerase reverse transcriptase 0.1455 0.7261 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.4137
Onchocerca volvulus 0.0155 0.0751 0.0641
Schistosoma mansoni survival motor neuron protein 0.005 0.0222 0.6892
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0124 0.093
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.1189 1
Schistosoma mansoni cpg binding protein 0.0029 0.0117 0.3628
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0135 0.0154
Schistosoma mansoni hypothetical protein 0.0032 0.0135 0.419
Onchocerca volvulus 0.0032 0.0133 0.0017
Echinococcus multilocularis cpg binding protein 0.003 0.0125 0.0935
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0015 0.0467
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.025 0.0454
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0117 0.0798
Leishmania major telomerase reverse transcriptase, putative 0.0547 0.2712 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0135 0.0953
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0222 0.0274
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.1189 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0133 0.1005
Onchocerca volvulus 0.005 0.0222 0.0106
Echinococcus granulosus cpg binding protein 0.003 0.0125 0.0935
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0483 0.3938
Loa Loa (eye worm) follicle stimulating hormone receptor 0.023 0.1126 0.946
Schistosoma mansoni hypothetical protein 0.0032 0.0135 0.419
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.1066 0.894
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0133 0.4137
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0135 0.102
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0483 0.0635
Onchocerca volvulus 0.0248 0.1216 0.1113
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.4137
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0133 0.1005
Loa Loa (eye worm) hypothetical protein 0.0243 0.1189 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0135 0.102
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0135 0.0953
Schistosoma mansoni cpg binding protein 0.003 0.0125 0.3881
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0024 0.0074
Brugia malayi hypothetical protein 0.0155 0.0751 0.1005
Brugia malayi hypothetical protein 0.0243 0.1189 0.1611
Schistosoma mansoni hypothetical protein 0.005 0.0222 0.6892
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0024 0.0074
Loa Loa (eye worm) hypothetical protein 0.0069 0.0322 0.2556
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0283 0.8788
Schistosoma mansoni hypothetical protein 0.0032 0.0135 0.419

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.32 uM Antiamnesic activity against Entamoeba histolytica HM1 IMSS after 72 hrs by serial dilution method ChEMBL. 17513021
IC50 (ADMET) > 100 uM Cytotoxicity against human KB cells after 44 hrs by MTT assay ChEMBL. 17513021

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Entamoeba histolytica ChEMBL23 17513021

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.

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