Detailed information for compound 1796138

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.472 | Formula: C24H24N4O3
  • H donors: 1 H acceptors: 2 LogP: 2.29 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1Cc2c([C@@H]3N1C(=O)c1ccccc1N3C)[nH]c1c2cccc1)N1CCOCC1
  • InChi: 1S/C24H24N4O3/c1-26-19-9-5-3-7-16(19)23(29)28-20(24(30)27-10-12-31-13-11-27)14-17-15-6-2-4-8-18(15)25-21(17)22(26)28/h2-9,20,22,25H,10-14H2,1H3/t20-,22-/m0/s1
  • InChiKey: GIZNCQKAPPIDDT-UNMCSNQZSA-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
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0104 0.0141
Echinococcus multilocularis geminin 0.017 0.7249 0.9828
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0104 0.0104
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0104 0.0104
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0104 0.0104
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0104 0.0104
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.2044 0.2044
Loa Loa (eye worm) hypothetical protein 0.0115 0.4848 0.4848
Brugia malayi nuclear receptor NHR-88 0.0008 0.0104 0.0104
Echinococcus granulosus death domain containing protein 0.0014 0.0373 0.0505
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0104 0.0141
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0104 0.0141
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0104 0.0141
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0104 0.0104
Brugia malayi Protein kinase domain containing protein 0.0015 0.0395 0.0395
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0104 0.0141
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0104 0.0141
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0104 0.0141
Onchocerca volvulus Netrin receptor homolog 0.0014 0.0373 0.0505
Plasmodium falciparum potassium channel 0.0006 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0006 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0104 0.0141
Schistosoma mansoni hypothetical protein 0.017 0.7249 0.9828
Plasmodium falciparum potassium channel 0.0006 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0104 0.0141
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.0373 0.0505
Brugia malayi nuclear hormone receptor 0.0008 0.0104 0.0104
Echinococcus granulosus geminin 0.017 0.7249 0.9828
Mycobacterium ulcerans ion transport protein 0.0006 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0104 0.0141
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0104 0.0141
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0104 0.0104
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0104 0.0141
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0014 0.0373 0.0505
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0173 0.7376 0.7376
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0104 0.0141
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0104 0.0141
Schistosoma mansoni hypothetical protein 0.0115 0.4848 0.6572
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0104 0.0104
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0104 0.0104
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0104 0.0141
Echinococcus multilocularis Ankyrin 0.0014 0.0378 0.0512
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0104 0.0141
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0104 0.0104
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0006 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0104 0.0141
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0373 0.0373
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0014 0.0378 0.0378
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0104 0.0141
Echinococcus granulosus small conductance calcium activated potassium 0.0115 0.4848 0.6572
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0104 0.0141
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0104 0.0104
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0104 0.0141
Echinococcus granulosus Ankyrin 0.0014 0.0378 0.0512
Plasmodium vivax potassium channel, putative 0.0006 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0104 0.0141
Plasmodium vivax potassium channel, putative 0.0006 0 0.5
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0104 0.0104
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.0104 0.0141
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0104 0.0104
Brugia malayi Uncoordinated protein 44 0.0014 0.0373 0.0373
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0104 0.0104
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0104 0.0141
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.0373 0.0505
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0104 0.0141
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0373 0.0373
Trypanosoma cruzi ion transport protein, putative 0.0098 0.4065 1
Leishmania major ion transport protein-like protein 0.0098 0.4065 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0104 0.0104
Brugia malayi Death domain containing protein 0.0014 0.0373 0.0373
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0104 0.0141
Schistosoma mansoni calcium-activated potassium channel 0.011 0.4599 0.6235
Loa Loa (eye worm) hypothetical protein 0.0008 0.0104 0.0104
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0104 0.0104
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.2932 0.3976
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0104 0.0104
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0104 0.0141
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0104 0.0141
Onchocerca volvulus 0.0008 0.0104 0.0141
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0104 0.0141
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0104 0.0104
Trypanosoma brucei calcium-activated potassium channel, putative 0.0006 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0173 0.7376 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0006 0 0.5
Mycobacterium ulcerans transmembrane cation transporter 0.0006 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0006 0 0.5
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0006 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0058 0.2306 0.2306
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0104 0.0104
Echinococcus multilocularis small conductance calcium activated potassium 0.0115 0.4848 0.6572
Schistosoma mansoni hypothetical protein 0.017 0.7249 0.9828
Loa Loa (eye worm) hypothetical protein 0.0014 0.0373 0.0373
Toxoplasma gondii ion channel protein 0.0006 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0104 0.0104
Brugia malayi steroid hormone receptor 0.0008 0.0104 0.0104
Trypanosoma cruzi ion transport protein, putative 0.0098 0.4065 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0104 0.0104
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.0373 0.0505
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.2932 0.3976
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0378 0.0512
Brugia malayi ecdysteroid receptor 0.0008 0.0104 0.0104
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0173 0.7376 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0104 0.0141
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.0373 0.0505
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0104 0.0141
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.0104 0.0141
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0104 0.0141
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0104 0.0104
Schistosoma mansoni netrin receptor unc5 0.0014 0.0373 0.0505
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0173 0.7376 0.7376
Echinococcus granulosus netrin receptor unc 5 0.0014 0.0373 0.0505
Schistosoma mansoni calcium-activated potassium channel 0.0115 0.4848 0.6572
Schistosoma mansoni coup transcription factor 0.0008 0.0104 0.0141
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0173 0.7376 1
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0006 0 0.5
Toxoplasma gondii ion channel protein 0.0006 0 0.5
Giardia lamblia Hypothetical protein 0.0006 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.0104 0.0141
Brugia malayi Protein kinase domain containing protein 0.0173 0.7376 0.7376
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0173 0.7376 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0173 0.7376 0.7376

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 4.1 % Inhibition of recombinant GST-SIRT1 (unknown origin) using KI177 as substrate at 50 uM after 45 mins by fluorescence assay ChEMBL. 24103429
Inhibition (binding) = 36 % Inhibition of recombinant GST-SIRT2 (unknown origin) using KI179 as substrate at 200 uM after 45 mins by fluorescence assay ChEMBL. 24103429
Inhibition (functional) = 88 % Cytotoxicity against human HepG2 cells at 15 uM after 72 hrs by MTT assay relative to control ChEMBL. 24103429

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

1 literature reference was collected for this gene.

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