Detailed information for compound 44524

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.913 | Formula: C20H27ClN5O3-
  • H donors: 1 H acceptors: 3 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCCC(C1)C(=O)N1CCCC1.[Cl-]
  • InChi: 1S/C20H27N5O3.ClH/c1-27-16-10-14-15(11-17(16)28-2)22-20(23-18(14)21)25-9-5-6-13(12-25)19(26)24-7-3-4-8-24;/h10-11,13H,3-9,12H2,1-2H3,(H2,21,22,23);1H/p-1
  • InChiKey: HDRVDMLSGZSRGF-UHFFFAOYSA-M  


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
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2252 0.8573 0.803
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0002 0.0002
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0075 0.0087
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.2626 1 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0708 0.2672 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0002 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0064 0.021 0.0245
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0002 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0064 0.021 0.0245
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1522 0.578 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.021 0.0245
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.021 0.0245
Loa Loa (eye worm) RNA binding protein 0.0064 0.021 0.0364
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0002 0.0002
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.0735 0.1272
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.2252 0.8573 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2252 0.8573 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Brugia malayi steroid hormone receptor 0.001 0.0002 0.0002
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0075 0.0087
Brugia malayi Pre-SET motif family protein 0.0202 0.0735 0.0858
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0002 0.002
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0002 0.0002
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.1439 0.5464 0.9454
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0075 0.0087
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.2252 0.8573 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0075 0.0129
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0813 0.3073 0.3584
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0002 0.0002
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0002 0.0002
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2252 0.8573 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0142 0.0506 0.0876
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.0506 0.0591
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.2252 0.8573 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0002 0.0002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0002 0.0002
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0002 0.0002
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0002 0.002
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0142 0.0506 0.0591
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0075 0.0087
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0002 0.0002
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0002 0.0002
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0002 0.0002
Brugia malayi ecdysteroid receptor 0.001 0.0002 0.0002
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0002 0.0002
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0002 0.0002
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0002 0.0002
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0075 0.0087
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2252 0.8573 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0002 0.0003
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.0506 0.0591
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0002 0.0002
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2626 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.2252 0.8573 0.5
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0708 0.2672 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1439 0.5464 0.9454
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0506 0.0591
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0002 0.0003
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2252 0.8573 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.2252 0.8573 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.0506 0.0591
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0428 0.0741
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0002 0.0002
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0071 0.0083
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0002 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0428 0.0741
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.2252 0.8573 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0002 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0002 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0002 0.0002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0002 0.0002
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.2252 0.8573 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0813 0.3073 0.2886
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2626 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0002 0.0002
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0731 0.2757 0.3216
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0002 0.0002
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0002 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0002 0.0003
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.2252 0.8573 1
Brugia malayi RNA binding protein 0.0064 0.021 0.0245
Schistosoma mansoni thyroid hormone receptor 0.001 0.0002 0.0002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0002 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0002 0.0002
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0002 0.0003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0506 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0002 0.0002
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0002 0.0002
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.2252 0.8573 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0002 0.0002
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 0.803
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0002 0.0002
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 0.803
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0002 0.0002
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0002 0.0002
Echinococcus granulosus tar DNA binding protein 0.0064 0.021 0.0245
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 0.803
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0002 0.002
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0002 0.0002
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0002 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0506 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0002 0.0002
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2252 0.8573 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1439 0.5464 0.9454
Schistosoma mansoni thyroid hormone receptor 0.001 0.0002 0.0002
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 0.803
Brugia malayi Pre-SET motif family protein 0.0029 0.0075 0.0087
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.2252 0.8573 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1439 0.5464 0.6374
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0002 0.0002
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0002 0.0003
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2252 0.8573 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0075 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0002 0.0002
Brugia malayi nuclear receptor NHR-88 0.001 0.0002 0.0002
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.021 0.0364
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2252 0.8573 0.5
Brugia malayi MH2 domain containing protein 0.0121 0.0428 0.05
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1439 0.5464 0.6374
Schistosoma mansoni nuclear hormone receptor 0.001 0.0002 0.0002
Loa Loa (eye worm) TAR-binding protein 0.0064 0.021 0.0364
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2252 0.8573 0.803
Schistosoma mansoni tar DNA-binding protein 0.0064 0.021 0.0245
Schistosoma mansoni tar DNA-binding protein 0.0064 0.021 0.0245
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2252 0.8573 0.803
Brugia malayi TAR-binding protein 0.0064 0.021 0.0245
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0002 0.0003
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.2252 0.8573 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1439 0.5464 0.5979
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0075 0.0087
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.0506 0.0591
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2252 0.8573 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.2252 0.8573 1
Onchocerca volvulus 0.023 0.0842 1
Brugia malayi nuclear hormone receptor 0.001 0.0002 0.0002
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0002 0.0002
Onchocerca volvulus 0.0029 0.0075 0.0889
Echinococcus granulosus FTZ F1 alpha 0.001 0.0002 0.0002
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1522 0.578 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.2252 0.8573 1
Onchocerca volvulus 0.001 0.0002 0.002
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Schistosoma mansoni coup transcription factor 0.001 0.0002 0.0002
Echinococcus multilocularis tar DNA binding protein 0.0064 0.021 0.0245
Loa Loa (eye worm) hypothetical protein 0.001 0.0002 0.0003
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1439 0.5464 0.5979
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0002 0.0003

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) = 10 uM kg-1 Hypotensive activity in anesthetized rats, dose that produced a 30% fall in mean blood pressure ChEMBL. 6620302
ED30 (functional) = 12 uM kg-1 Hypotensive activity in anesthetized rats, dose that produced a 30% fall in mean blood pressure ChEMBL. 6620302
ED30 (functional) = 15 uM kg-1 Hypotensive activity in anesthetized rats, dose that produced a 30% fall in mean blood pressure after 30 minutes ChEMBL. 6620302
ED30 (functional) = 30 uM kg-1 Hypotensive activity in anesthetized rats, dose that produced a 30% fall in mean blood pressure after 30 minutes ChEMBL. 6620302

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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