Detailed information for compound 1887425

Basic information

Technical information
  • TDR Targets ID: 1887425
  • Name: N-[(4-methoxyphenyl)methylideneamino]-4,5,6,7 -tetrahydro-3H-azepin-2-amine
  • MW: 245.32 | Formula: C14H19N3O
  • H donors: 1 H acceptors: 0 LogP: 1.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=N/NC1=NCCCCC1
  • InChi: 1S/C14H19N3O/c1-18-13-8-6-12(7-9-13)11-16-17-14-5-3-2-4-10-15-14/h6-9,11H,2-5,10H2,1H3,(H,15,17)/b16-11+
  • InChiKey: WDADAMAONNDWKR-LFIBNONCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-methoxyphenyl)methyleneamino]-4,5,6,7-tetrahydro-3H-azepin-2-amine
  • [(4-methoxybenzylidene)amino]-(4,5,6,7-tetrahydro-3H-azepin-2-yl)amine
  • SMR000149963
  • T0500-5066
  • MLS000568935

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 1 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 1 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Leishmania major DNA polymerase eta, putative 0.0023 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis dna polymerase kappa 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Echinococcus granulosus dna polymerase eta 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0023 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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