Detailed information for compound 1626839

Basic information

Technical information
  • TDR Targets ID: 1626839
  • Name: NSC717894
  • MW: 359.378 | Formula: C21H17N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.02 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)OC2=C(C1c1ccccc1)CCCc1c2cc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H17N3O3/c22-12-18-19(14-5-2-1-3-6-14)16-8-4-7-13-9-10-15(24(25)26)11-17(13)20(16)27-21(18)23/h1-3,5-6,9-11,19H,4,7-8,23H2
  • InChiKey: PRCKAOQISITRQL-UHFFFAOYSA-N  

Network

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Synonyms

  • NCI60_040677

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
Leishmania major hypothetical protein, conserved 0.0239 0 0.5
Leishmania major hypothetical protein, conserved 0.0239 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0239 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0671 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0239 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0239 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0239 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0671 1 1
Loa Loa (eye worm) brahma associated protein 0.0671 1 1
Schistosoma mansoni brg-1 associated factor 0.0671 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0239 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0671 1 1
Echinococcus multilocularis tumor protein p63 0.0375 0.3143 0.3143
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0671 1 1
Leishmania major hypothetical protein, conserved 0.0239 0 0.5
Leishmania major hypothetical protein, conserved 0.0239 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0671 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0239 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0239 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0671 1 0.5
Onchocerca volvulus 0.0671 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0671 1 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0671 1 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0239 0 0.5
Chlamydia trachomatis SWIB complex protein 0.0671 1 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0671 1 1
Schistosoma mansoni hypothetical protein 0.0671 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0239 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0671 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0671 1 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0239 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0671 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0671 1 1
Schistosoma mansoni hypothetical protein 0.0671 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0239 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0671 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0671 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0671 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0239 0 0.5
Schistosoma mansoni hypothetical protein 0.0671 1 1
Echinococcus granulosus tumor protein p63 0.0375 0.3143 0.3143
Leishmania major hypothetical protein, conserved 0.0239 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0671 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0239 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0239 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.786 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) -5.679 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) -5.499 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) -5.471 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) -5.313 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) -5.304 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) -5.222 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) -5.19 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) -5.056 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) -4.967 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN 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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