Detailed information for compound 1857496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 243.308 | Formula: C13H17N5
  • H donors: 0 H acceptors: 1 LogP: 0.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)/C=N\C12CN3CN(C2)CN(C1)C3
  • InChi: 1S/C13H17N5/c1-2-12(4-14-3-1)5-15-13-6-16-9-17(7-13)11-18(8-13)10-16/h1-5H,6-11H2/b15-5-
  • InChiKey: XYTWOKPZUAAXDM-WCSRMQSCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.111 0.0891
Echinococcus granulosus acetylcholinesterase 0.0215 0.7666 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Onchocerca volvulus 0.0036 0.1172 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0032 0.0042
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.1172 0.1529
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Echinococcus granulosus carboxylesterase 5A 0.0215 0.7666 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0241 0.0102
Echinococcus granulosus BC026374 protein S09 family 0.0036 0.1172 0.1343
Schistosoma mansoni cpg binding protein 0.0037 0.1182 0.1541
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0.1172 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0137 0.1132
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.1172 0.1529
Brugia malayi Carboxylesterase family protein 0.0215 0.7666 0.761
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0036 0.1172 0.1343
Onchocerca volvulus 0.0036 0.1172 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0036 0.1172 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2236 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0036 0.1172 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0036 0.1172 0.1529
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2521 0.3288
Loa Loa (eye worm) acetylcholinesterase 1 0.0215 0.7666 0.7609
Brugia malayi CXXC zinc finger family protein 0.0035 0.111 0.0895
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.1172 0.1529
Brugia malayi Carboxylesterase family protein 0.0036 0.1172 0.0959
Echinococcus multilocularis cpg binding protein 0.0037 0.1182 0.1356
Loa Loa (eye worm) carboxylesterase 0.0215 0.7666 0.7609
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0215 0.7666 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0036 0.1172 1
Echinococcus granulosus neuroligin 0.0036 0.1172 0.1343
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Echinococcus multilocularis BC026374 protein (S09 family) 0.0036 0.1172 0.1343
Brugia malayi hypothetical protein 0.0036 0.1172 0.0959
Onchocerca volvulus 0.0036 0.1172 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.7666 0.7609
Echinococcus multilocularis acetylcholinesterase 0.0215 0.7666 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0036 0.1172 0.1343
Onchocerca volvulus 0.0036 0.1172 1
Loa Loa (eye worm) carboxylesterase 0.0036 0.1172 0.0954
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0164 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Loa Loa (eye worm) carboxylesterase 0.0036 0.1172 0.0954
Brugia malayi Carboxylesterase family protein 0.0215 0.7666 0.761
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Brugia malayi Carboxylesterase family protein 0.0036 0.1172 0.0959
Schistosoma mansoni cpg binding protein 0.0035 0.111 0.1448
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0.1172 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0036 0.1172 0.1529
Echinococcus multilocularis para nitrobenzyl esterase 0.0036 0.1172 0.1343
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Loa Loa (eye worm) hypothetical protein 0.0215 0.7666 0.7609
Echinococcus multilocularis neuroligin 0.0036 0.1172 0.1343
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0241 0.0102
Brugia malayi Carboxylesterase family protein 0.0036 0.1172 0.0959
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Schistosoma mansoni gliotactin 0.0036 0.1172 0.1529
Echinococcus granulosus para nitrobenzyl esterase 0.0036 0.1172 0.1343
Echinococcus granulosus acetylcholinesterase 0.0215 0.7666 1
Schistosoma mansoni acetylcholinesterase 0.0036 0.1172 0.1529
Echinococcus granulosus cpg binding protein 0.0037 0.1182 0.1356
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Brugia malayi Carboxylesterase family protein 0.0036 0.1172 0.0959
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Schistosoma mansoni cpg binding protein 0.0037 0.1182 0.1541
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0215 0.7666 1
Echinococcus multilocularis acetylcholinesterase 0.0215 0.7666 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0137 0.1132
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0137 0.1132
Mycobacterium ulcerans carboxylesterase, LipT 0.0036 0.1172 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1172 0.0954
Trichomonas vaginalis helicase, putative 0.0008 0.0137 0.1132
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0137 0.1132
Onchocerca volvulus 0.0036 0.1172 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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