Detailed information for compound 981730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 236.312 | Formula: C16H16N2
  • H donors: 0 H acceptors: 1 LogP: 2.68 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc2c(c1)cc(cn2)C1=CN2CCC1CC2
  • InChi: 1S/C16H16N2/c1-2-4-16-13(3-1)9-14(10-17-16)15-11-18-7-5-12(15)6-8-18/h1-4,9-12H,5-8H2
  • InChiKey: WNZRVIBSBSVTIR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Leishmania major squalene synthase, putative Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania donovani farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania major squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania mexicana farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania infantum squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470

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
Brugia malayi Methionine aminopeptidase protein type I 0.144354 1 0.5
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.144354 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.144354 1 1
Toxoplasma gondii methionine aminopeptidase 0.144354 1 1
Treponema pallidum methionine aminopeptidase (map) 0.117043 0.766654 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.144354 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.117043 0.766654 0.766654
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.144354 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.117043 0.766654 0.5
Toxoplasma gondii methionine aminopeptidase 0.117043 0.766654 0.766654
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.117043 0.766654 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.117043 0.766654 0.5
Trypanosoma cruzi squalene synthase, putative 0.0295602 0.0192128 0.0192128
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.117043 0.766654 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.117043 0.766654 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.144354 1 1
Leishmania major squalene synthase, putative 0.0295602 0.0192128 0.0192128
Trypanosoma cruzi squalene synthase, putative 0.0295602 0.0192128 0.0192128
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.117043 0.766654 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.117043 0.766654 0.766654
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.117043 0.766654 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.144354 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.144354 1 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.117043 0.766654 0.5
Trypanosoma brucei squalene synthase, putative 0.0295602 0.0192128 0.0192128
Chlamydia trachomatis methionine aminopeptidase 0.117043 0.766654 0.5
Plasmodium vivax methionine aminopeptidase 1b, putative 0.144354 1 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.144354 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.144354 1 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.144354 1 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.117043 0.766654 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.117043 0.766654 0.766654

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter ChEMBL. 17709461
IC50 (binding) > 1 uM Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter ChEMBL. 17709461
IC50 (functional) = 15 uM Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in human erythrocytes by [3H]hypoxanthine uptake ChEMBL. 17709461
IC50 (functional) = 22.4 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstream form after 72 hrs by resazurin assay ChEMBL. 17709461
IC50 (functional) = 51.1 uM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen C2C4 containing lacZ gene in rat L6 cells after 4 days by chlorophenol red-beta-D-galactopyranoside/Nonidet assay ChEMBL. 17709461
IC50 (functional) = 72.4 uM Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigotes after 72 hrs by resazurin assay ChEMBL. 17709461

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 17709461

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

1 literature reference was collected for this gene.

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