Detailed information for compound 1672904

Basic information

Technical information
  • TDR Targets ID: 1672904
  • Name: NSC694562
  • MW: 440.006 | Formula: C19H30ClN7OS
  • H donors: 3 H acceptors: 3 LogP: 3.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCNc1nnc(c2c1[nH]c1ccsc1c2=O)NCCCN(C)C)C.Cl
  • InChi: 1S/C19H29N7OS.ClH/c1-25(2)10-5-8-20-18-14-15(22-13-7-12-28-17(13)16(14)27)19(24-23-18)21-9-6-11-26(3)4;/h7,12H,5-6,8-11H2,1-4H3,(H,20,23)(H,21,24)(H,22,27);1H
  • InChiKey: UAVQAAICQXBGRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) hypothetical protein 0.0044 0.5714 0.5714
Loa Loa (eye worm) aspartyl protease 6 0.0017 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.4956
Brugia malayi nuclear receptor RXR 0.0008 0.0135 0.0236
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 0.5714 0.5714
Brugia malayi aspartic protease BmAsp-2, identical 0.0017 0.1504 0.2632
Loa Loa (eye worm) hypothetical protein 0.0044 0.5714 0.5714
Schistosoma mansoni memapsin-2 (A01 family) 0.0017 0.1504 0.1504
Mycobacterium ulcerans hypothetical protein 0.0044 0.5714 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5714 0.5714
Brugia malayi hypothetical protein 0.0008 0.0135 0.0236
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0044 0.5714 0.5714
Brugia malayi hypothetical protein 0.0017 0.1504 0.2632
Schistosoma mansoni cathepsin D (A01 family) 0.0071 1 1
Brugia malayi hypothetical protein 0.0008 0.0135 0.0236
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0015 0.1262 0.1262
Schistosoma mansoni coup transcription factor 0.0015 0.1262 0.1262
Plasmodium vivax plasmepsin IV, putative 0.0071 1 1
Brugia malayi Pepsin A precursor 0.0017 0.1504 0.2632
Loa Loa (eye worm) hypothetical protein 0.0017 0.1504 0.1504
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0015 0.1262 0.1262
Brugia malayi Eukaryotic aspartyl protease family protein 0.0017 0.1504 0.2632
Echinococcus granulosus ecdysone induced protein 78C 0.0015 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0015 0.1262 0.2208
Schistosoma mansoni retinoic acid receptor RXR 0.0015 0.1262 0.1262
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0015 0.1262 0.2208
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.1262 0.2208
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.1262 0.2208
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0015 0.1262 0.2208
Onchocerca volvulus 0.0015 0.1262 0.2208
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0044 0.5714 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.1262 0.2208
Onchocerca volvulus 0.0017 0.1504 0.2632
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0071 1 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0044 0.5714 0.5714
Plasmodium falciparum polyprenol reductase, putative 0.0044 0.5714 0.4956
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Toxoplasma gondii aspartyl protease ASP1 0.0071 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0044 0.5714 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0044 0.5714 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.1262 0.1262
Brugia malayi Synaptic glycoprotein SC2 0.0044 0.5714 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0017 0.1504 0.2632
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0015 0.1262 0.2208
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0008 0.0135 0.0135
Schistosoma mansoni cathepsin D (A01 family) 0.0071 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0071 1 1
Brugia malayi hypothetical protein 0.0017 0.1504 0.2632
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0071 1 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 0.5714 0.5714
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.1262 0.1262
Schistosoma mansoni RAR-like nuclear receptor 0.0015 0.1262 0.1262
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0071 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0015 0.1262 0.2208
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0015 0.1262 0.1262
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5714 0.4956
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0015 0.1262 0.1262
Echinococcus granulosus FTZ F1 alpha 0.0015 0.1262 0.1262
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0015 0.1262 0.2208
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0015 0.1262 0.1262
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0044 0.5714 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0044 0.5714 0.5714
Schistosoma mansoni thyroid hormone receptor 0.0015 0.1262 0.1262
Plasmodium vivax polyprenol reductase, putative 0.0044 0.5714 0.4956
Plasmodium falciparum plasmepsin VI 0.0071 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0071 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0015 0.1262 0.1262
Schistosoma mansoni steroid hormone receptor ad4bp 0.0015 0.1262 0.1262
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0015 0.1262 0.2208
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0015 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0008 0.0135 0.0135
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5714 0.4956
Onchocerca volvulus Protein ultraspiracle homolog 0.0015 0.1262 0.2208
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0008 0.0135 0.0135
Schistosoma mansoni thyroid hormone receptor 0.0015 0.1262 0.1262
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0044 0.5714 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0135 0.0135
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.1262 0.2208
Brugia malayi nuclear hormone receptor 0.0015 0.1262 0.2208
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Loa Loa (eye worm) steroid hormone receptor 0.0015 0.1262 0.1262
Giardia lamblia Synaptic glycoprotein SC2 0.0044 0.5714 0.5
Plasmodium falciparum plasmepsin I 0.0071 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0015 0.1262 0.1262
Plasmodium falciparum plasmepsin IV 0.0071 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0015 0.1262 0.1262
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5714 0.4956
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0015 0.1262 0.2208
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.1262 0.1262
Brugia malayi photoreceptor-specific nuclear receptor 0.0015 0.1262 0.2208
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0015 0.1262 0.1262
Echinococcus multilocularis ecdysone induced protein 78C 0.0015 0.1262 0.1262
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0015 0.1262 0.1262
Plasmodium falciparum plasmepsin II 0.0071 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.1262 0.2208
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0008 0.0135 0.0135
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0135 0.0236
Loa Loa (eye worm) hypothetical protein 0.0017 0.1504 0.1504
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0015 0.1262 0.1262
Entamoeba histolytica hypothetical protein 0.0044 0.5714 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.1262 0.1262
Onchocerca volvulus Bile acid receptor homolog 0.0015 0.1262 0.2208
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0008 0.0135 0.0135
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0015 0.1262 0.1262
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0015 0.1262 0.1262
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0015 0.1262 0.1262
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0015 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0135 0.0135
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0017 0.1504 0.1504
Brugia malayi ecdysteroid receptor 0.0015 0.1262 0.2208
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0044 0.5714 0.5714
Brugia malayi nuclear receptor NHR-88 0.0015 0.1262 0.2208
Onchocerca volvulus 0.0017 0.1504 0.2632
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0015 0.1262 0.1262
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0071 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.0008 0.0135 0.0135
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5714 0.4956
Brugia malayi steroid hormone receptor 0.0015 0.1262 0.2208
Brugia malayi Nuclear hormone receptor-like 1 0.0015 0.1262 0.2208
Loa Loa (eye worm) hypothetical protein 0.0071 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0015 0.1262 0.1262
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.1504 0.1504
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0044 0.5714 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.0015 0.1262 0.1262
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0015 0.1262 0.2208
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.1262 0.2208
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0135 0.0236
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0015 0.1262 0.1262
Onchocerca volvulus 0.0044 0.5714 1
Schistosoma mansoni nuclear hormone receptor 0.0015 0.1262 0.1262
Echinococcus multilocularis FTZ F1 alpha 0.0015 0.1262 0.1262
Echinococcus multilocularis thyroid hormone receptor alpha 0.0015 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0008 0.0135 0.0135

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.855 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) -5.56 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) -5.496 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) -5.469 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) -5.445 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) -5.259 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) -5.233 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) -5.058 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) -4.966 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) -4.809 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
GI50 (functional) -4.446 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

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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