Detailed information for compound 1095337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.456 | Formula: C19H22N2S
  • H donors: 1 H acceptors: 0 LogP: 4.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)CN(C(=S)N2)CCCCc1ccccc1
  • InChi: 1S/C19H22N2S/c1-15-10-11-18-17(13-15)14-21(19(22)20-18)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,20,22)
  • InChiKey: NMQISGMVIJCFNR-UHFFFAOYSA-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
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0278 1
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0278 0.5
Brugia malayi Bromodomain containing protein 0.0076 0.3853 0.3699
Schistosoma mansoni hypothetical protein 0.0035 0.04 0.0498
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0278 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.3456 0.4439
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.0278 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0118 0.7437 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0278 0.0038
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0278 0.0038
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0294 0.0366
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0278 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.04 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0034 0.0294 0.0022
Loa Loa (eye worm) hypothetical protein 0.014 0.9283 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0278 0.0036
Schistosoma mansoni hypothetical protein 0.0041 0.0894 0.1112
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0278 0.5
Leishmania major pyruvate kinase 0.0034 0.0278 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0294 0.0366
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0278 0.5
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0278 0.0038
Giardia lamblia Pyruvate kinase 0.0034 0.0278 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.04 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0294 0.0056
Loa Loa (eye worm) PHD-finger family protein 0.0041 0.0894 0.0719
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0045 0.1214 0.1306
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.04 0.0498
Chlamydia trachomatis pyruvate kinase 0.0034 0.0278 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0294 0.0022
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1542 0.1331
Brugia malayi PHD-finger family protein 0.0049 0.161 0.1401
Schistosoma mansoni bromodomain containing protein 0.0125 0.8037 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0081 0.4261 0.4444
Schistosoma mansoni pyruvate kinase 0.0034 0.0278 0.0346
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0278 0.5
Plasmodium falciparum pyruvate kinase 0.0034 0.0278 0.5
Echinococcus granulosus zinc finger protein 0.0039 0.0717 0.0612
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0278 1
Entamoeba histolytica hypothetical protein 0.0035 0.04 0.5
Echinococcus multilocularis zinc finger protein 0.0039 0.0717 0.0612
Loa Loa (eye worm) hypothetical protein 0.0076 0.3864 0.4006
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.04 0.017
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1542 0.1437
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0278 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0278 1
Schistosoma mansoni hypothetical protein 0.0033 0.0244 0.0303
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0278 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0294 0.0366
Leishmania major pyruvate kinase 0.0034 0.0278 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.3456 0.4439
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0118 0.7437 1
Schistosoma mansoni zinc finger protein 0.0039 0.0717 0.0891
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0294 0.0022
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1542 0.1331
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0045 0.1214 0.151
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0278 0.0036
Schistosoma mansoni pyruvate kinase 0.0034 0.0278 0.0346
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0278 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0035 0.0397 0.0169
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0034 0.0294 0.0022
Loa Loa (eye worm) hypothetical protein 0.0084 0.4581 0.4798
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0278 0.0038
Echinococcus granulosus fetal alzheimer antigen falz 0.0045 0.1214 0.1306
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.04 0.017
Loa Loa (eye worm) hypothetical protein 0.0049 0.1542 0.1437
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0278 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.04 0.5
Brugia malayi hypothetical protein 0.0035 0.04 0.016

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.9 uM Inhibition of alpha-MSH-induced melanin production in mouse B16 cells after 72 hrs ChEMBL. 20097083
Inhibition (functional) > 100 % Inhibition of alpha-MSH-induced melanin production in mouse B16 cells at 10 uM after 72 hrs ChEMBL. 20097083

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 20097083

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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