Detailed information for compound 941543

Basic information

Technical information
  • TDR Targets ID: 941543
  • Name: 17994-15-9
  • MW: 335.357 | Formula: C19H17N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.27 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCc2c(C1)cc1[n+](c2)ccc2c1[nH]c1c2cccc1.[O-][N+](=O)[O-]
  • InChi: 1S/C19H16N2.NO3/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1;2-1(3)4/h3-4,7-12H,1-2,5-6H2;/q;-1/p+1
  • InChiKey: NPMOCMWCFIQGMK-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • NSC407299
  • Sempervirine nitrate dihydrate
  • 2,3,4,13-Tetrahydro-1H-benz(g)indole(2,3-a)quinolizin-6-ium nitrate
  • EINECS 241-909-4

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 hypothetical protein 0.1462 0.3654 0.6608
Echinococcus multilocularis dual specificity protein kinase clk2 0.1468 0.3679 0.3679
Trichomonas vaginalis CMGC family protein kinase 0.1468 0.3679 1
Plasmodium falciparum protein serine/threonine kinase-1 0.1468 0.3679 1
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Echinococcus multilocularis dual specificity 0.0665 0.0477 0.0477
Plasmodium vivax serine/threonine kinase-1, putative 0.1468 0.3679 1
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Schistosoma mansoni serine/threonine protein kinase 0.1933 0.5529 0.5529
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1096 0.2193 0.5962
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0665 0.0477 0.0477
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1096 0.2193 0.5962
Entamoeba histolytica protein kinase, putative 0.0665 0.0477 0.2176
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.1933 0.5529 0.5529
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.1468 0.3679 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.3054 1 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.1468 0.3679 0.3679
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.1468 0.3679 1
Entamoeba histolytica protein kinase, putative 0.1096 0.2193 1
Echinococcus granulosus dual specificity 0.0665 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.106 0.205 0.205
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1096 0.2193 0.5962
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.1933 0.5529 0.5529
Entamoeba histolytica protein kinase, putative 0.1096 0.2193 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.1468 0.3679 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1096 0.2193 0.2193
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Leishmania major protein kinase, putative 0.1468 0.3679 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.1468 0.3679 1
Echinococcus granulosus hypothetical protein 0.1432 0.3535 0.3535
Echinococcus multilocularis 0.1432 0.3535 0.3535
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0665 0.0477 0.1297
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0665 0.0477 0.1297
Leishmania major protein kinase, putative 0.1468 0.3679 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0665 0.0477 0.1297
Brugia malayi Protein kinase domain containing protein 0.1096 0.2193 0.3966
Entamoeba histolytica protein kinase domain containing protein 0.0665 0.0477 0.2176
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0665 0.0477 0.1297
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1933 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.3054 1 1
Echinococcus granulosus dual specificity 0.0665 0.0477 0.0477
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Giardia lamblia Kinase, CMGC CLK 0.1468 0.3679 1
Loa Loa (eye worm) hypothetical protein 0.106 0.205 0.205
Echinococcus granulosus dual specificity 0.1096 0.2193 0.2193
Echinococcus multilocularis dual specificity 0.0665 0.0477 0.0477
Schistosoma mansoni serine/threonine protein kinase 0.1468 0.3679 0.3679
Entamoeba histolytica hypothetical protein 0.1096 0.2193 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1096 0.2193 0.5962
Brugia malayi Protein kinase domain containing protein 0.1933 0.5529 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0665 0.0477 0.0863
Echinococcus granulosus dual specificity protein kinase clk2 0.1468 0.3679 0.3679
Loa Loa (eye worm) hypothetical protein 0.1462 0.3654 0.3654
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.1933 0.5529 0.5
Echinococcus multilocularis dual specificity 0.1096 0.2193 0.2193
Schistosoma mansoni serine/threonine protein kinase 0.0665 0.0477 0.0477
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.3054 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.1468 0.3679 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.1468 0.3679 1
Entamoeba histolytica protein kinase domain containing protein 0.1096 0.2193 1
Loa Loa (eye worm) hypothetical protein 0.1432 0.3535 0.3535
Brugia malayi Serine/threonine-protein kinase Pim-3 0.1933 0.5529 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.1468 0.3679 1
Schistosoma mansoni serine/threonine protein kinase 0.1096 0.2193 0.2193
Echinococcus granulosus dual specificity 0.0665 0.0477 0.0477
Giardia lamblia Kinase, CMGC DYRK 0.0665 0.0477 0.1297
Trichomonas vaginalis CMGC family protein kinase 0.0665 0.0477 0.1297
Brugia malayi Protein kinase domain containing protein 0.1468 0.3679 0.6653
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1933 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.1462 0.3654 0.3654
Echinococcus multilocularis dual specificity 0.0665 0.0477 0.0477
Schistosoma mansoni serine/threonine protein kinase 0.1468 0.3679 0.3679

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.038 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) -5.813 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) -5.805 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) -5.784 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) -5.649 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) -5.583 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) -5.571 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) -5.488 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) -5.426 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) -4.787 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

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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