Detailed information for compound 865734

Basic information

Technical information
  • TDR Targets ID: 865734
  • Name: N-[4-(phenylmethyl)piperazin-1-yl]-1-pyridin- 3-ylmethanimine
  • MW: 280.368 | Formula: C17H20N4
  • H donors: 0 H acceptors: 1 LogP: 2.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCN(CC1)/N=C/c1cccnc1
  • InChi: 1S/C17H20N4/c1-2-5-16(6-3-1)15-20-9-11-21(12-10-20)19-14-17-7-4-8-18-13-17/h1-8,13-14H,9-12,15H2/b19-14+
  • InChiKey: BVUDSACVRDVVNU-XMHGGMMESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(phenylmethyl)piperazin-1-yl]-1-(3-pyridyl)methanimine
  • N-[4-(phenylmethyl)-1-piperazinyl]-1-(3-pyridyl)methanimine
  • [4-(benzyl)piperazin-1-yl]-(3-pyridylmethylene)amine
  • (E)-[4-(benzyl)piperazin-1-yl]-(3-pyridylmethylene)amine
  • N-[4-(phenylmethyl)piperazin-1-yl]-1-pyridin-3-yl-methanimine
  • CBMicro_033058
  • MLS000563972
  • SMR000176312
  • STOCK2S-98659
  • (4-Benzyl-piperazin-1-yl)-pyridin-3-ylmethylene-amine
  • BAS 00921830
  • BIM-0033088.P001
  • ST5063344
  • Oprea1_220804
  • Oprea1_508920

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aph-1 protein, putative 0.0743 0.3779 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.1908 1 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1908 1 1
Onchocerca volvulus 0.0286 0.1336 1
Brugia malayi jmjC domain containing protein 0.0071 0.0187 0.0187
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1336 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0229 0.1033 0.6747
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0229 0.1033 0.1033
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0187 0.0187
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0578 0.0578
Brugia malayi hypothetical protein 0.008 0.0237 0.0237
Toxoplasma gondii hypothetical protein 0.0065 0.0153 0.6488
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Entamoeba histolytica presenilin 1 peptidase, putative 0.0229 0.1033 1
Schistosoma mansoni hypothetical protein 0.0112 0.0405 0.0405
Trypanosoma brucei Aph-1 protein, putative 0.0743 0.3779 1
Brugia malayi hypothetical protein 0.008 0.0237 0.0237
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0229 0.1033 0.2681
Echinococcus multilocularis Nicastrin 0.0112 0.0405 0.0405
Brugia malayi Presenilin-like protein At2g29900 0.008 0.0237 0.0237
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0187 0.0187
Brugia malayi Pre-SET motif family protein 0.0251 0.115 0.115
Echinococcus multilocularis presenilin 0.0229 0.1033 0.1033
Echinococcus granulosus gamma secretase subunit aph 1 0.1908 1 1
Brugia malayi Presenilin spe-4 0.008 0.0237 0.0237
Echinococcus multilocularis Nicastrin 0.0112 0.0405 0.0405
Echinococcus multilocularis nicalin 0.0041 0.0027 0.0027
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0065 0.0153 0.0337
Brugia malayi Presenilin spe-4 0.008 0.0237 0.0237
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0229 0.1033 0.2681
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0229 0.1033 0.2681
Echinococcus granulosus presenilin enhancer 2 0.0215 0.0958 0.0958
Brugia malayi Presenilin spe-4 0.008 0.0237 0.0237
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0187 0.0187
Echinococcus granulosus Nicastrin 0.0112 0.0405 0.0405
Echinococcus multilocularis presenilin enhancer 2 0.0215 0.0958 0.0958
Schistosoma mansoni gamma-secretase subunit aph-1 0.1908 1 1
Brugia malayi hypothetical protein 0.008 0.0237 0.0237
Loa Loa (eye worm) presenilin spe-4 0.008 0.0237 0.0237
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0229 0.1033 1
Brugia malayi jmjC domain containing protein 0.0071 0.0187 0.0187
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0578 0.0578
Toxoplasma gondii hypothetical protein 0.008 0.0237 1
Brugia malayi MH2 domain containing protein 0.0144 0.0578 0.0578
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.115 0.115
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0187 0.0187
Echinococcus granulosus presenilin 0.0229 0.1033 0.1033
Trypanosoma cruzi Aph-1 protein, putative 0.0743 0.3779 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0215 0.0958 0.0958
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0187 0.0187
Brugia malayi Presenilin family protein 0.0229 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.0112 0.0405 0.0405
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0187 0.0187
Brugia malayi gamma-secretase subunit pen-2 0.0215 0.0958 0.0958
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0229 0.1033 0.6747
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0229 0.1033 0.6747
Brugia malayi hypothetical protein 0.0112 0.0405 0.0405
Brugia malayi hypothetical protein 0.0112 0.0405 0.0405
Echinococcus granulosus nicalin 0.0041 0.0027 0.0027
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0187 0.0187
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0187 0.0187

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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