Detailed information for compound 1397219

Basic information

Technical information
  • TDR Targets ID: 1397219
  • Name: NCGC00014164
  • MW: 246.312 | Formula: C12H18N6
  • H donors: 2 H acceptors: 2 LogP: -0.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1cnc([nH]1)CN1CCN(CC1)Cc1ncc[nH]1
  • InChi: 1S/C12H18N6/c1-2-14-11(13-1)9-17-5-7-18(8-6-17)10-12-15-3-4-16-12/h1-4H,5-10H2,(H,13,14)(H,15,16)
  • InChiKey: XTNZWHFJUQTAIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC-116533
  • 1,4-bis(1H-imidazol-2-ylmethyl)piperazine
  • NCIStruc2_000887
  • NCI60_000373
  • NSC116533
  • NCIStruc1_001958
  • NCI116533

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi jmjC domain containing protein 0.0043 0.0681 0.1071
Schistosoma mansoni lipoxygenase 0.0123 0.5202 0.5071
Echinococcus granulosus tar DNA binding protein 0.0076 0.2578 0.2375
Schistosoma mansoni jumonji domain containing protein 0.0092 0.3424 0.3244
Plasmodium falciparum phd finger protein, putative 0.0035 0.0267 0.2775
Onchocerca volvulus 0.0048 0.0962 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1675 0.2631
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1388 0.1152
Onchocerca volvulus 0.0048 0.0962 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2578 0.405
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0267 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1039 0.0793
Brugia malayi Bromodomain containing protein 0.0035 0.0267 0.0419
Schistosoma mansoni rab6-interacting 0.0048 0.0962 0.0714
Brugia malayi PHD-finger family protein 0.0035 0.0267 0.0419
Schistosoma mansoni polycystin 1-related 0.0048 0.0962 0.0714
Schistosoma mansoni rab6-interacting 0.0048 0.0962 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2578 0.2375
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0962 0.0714
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2578 0.405
Loa Loa (eye worm) hypothetical protein 0.0035 0.0267 0.0419
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0267 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.475 0.4607
Brugia malayi hypothetical protein 0.0048 0.0962 0.1511
Schistosoma mansoni loxhd1 0.0048 0.0962 0.0714
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1388 0.1152
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0267 0.0419
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2578 0.2375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1388 0.1152
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0962 0.0714
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0681 0.1071
Echinococcus granulosus RUN 0.0048 0.0962 0.0714
Plasmodium falciparum LCCL domain-containing protein 0.0048 0.0962 1
Schistosoma mansoni hypothetical protein 0.0048 0.0962 0.0714
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0962 0.0714
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0681 0.0426
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1388 0.218
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2578 0.2375
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.475 0.4607
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6366 1
Brugia malayi MH2 domain containing protein 0.0144 0.6366 1
Brugia malayi hypothetical protein 0.0048 0.0962 0.1511
Echinococcus multilocularis RUN 0.0048 0.0962 0.0714
Echinococcus multilocularis Polycystic kidney disease protein 0.0048 0.0962 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2578 0.2375
Brugia malayi TAR-binding protein 0.0076 0.2578 0.405
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0681 0.0426
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0962 0.0714
Loa Loa (eye worm) hypothetical protein 0.0048 0.0962 0.1511
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0681 0.0426
Brugia malayi RNA binding protein 0.0076 0.2578 0.405
Brugia malayi Doublecortin family protein 0.0048 0.0962 0.1511
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2578 0.405
Plasmodium vivax multidomain scavenger receptor, putative 0.0048 0.0962 1
Loa Loa (eye worm) doublecortin family protein 0.0048 0.0962 0.1511
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2578 0.2375
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1039 0.0793
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1388 0.1152
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1388 0.1152
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2578 0.405
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6366 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0267 0.2775
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0681 0.0426
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1388 0.1152
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1388 0.218
Echinococcus granulosus Polycystic kidney disease protein 0.0048 0.0962 0.0714
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2365 0.3715
Brugia malayi jmjC domain containing protein 0.0115 0.475 0.7462
Loa Loa (eye worm) hypothetical protein 0.0048 0.0962 0.1511
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2578 0.2375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1388 0.1152
Giardia lamblia PHD finger protein 15 0.0035 0.0267 0.5

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) 1.7 uM PubChem BioAssay. In vivo-based yeast HTS counterscreen to detect compounds rescuing yeast growth/survival of Saccharomyces cerevisiae SKN7-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 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
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-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-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) 63.28 uM PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2378 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 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
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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