Detailed information for compound 849276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.728 | Formula: C27H42N6S
  • H donors: 2 H acceptors: 1 LogP: 4.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=S)NCCCN1CC(C)CC(C1)C
  • InChi: 1S/C27H42N6S/c1-5-31-11-13-33(14-12-31)26-16-22(4)24-17-23(7-8-25(24)30-26)29-27(34)28-9-6-10-32-18-20(2)15-21(3)19-32/h7-8,16-17,20-21H,5-6,9-15,18-19H2,1-4H3,(H2,28,29,34)
  • InChiKey: RBNBQBBJMDLBSS-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
Echinococcus granulosus adenosylhomocysteinase 0.0101989 0.141977 0.0269509
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0195831 0.381312 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0101989 0.141977 0.0269509
Onchocerca volvulus 0.0309575 0.671407 0.5
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0128839 0.210457 0.210457
Plasmodium falciparum adenosylhomocysteinase 0.0101989 0.141977 0.0903266
Schistosoma mansoni protein arginine N-methyltransferase 1 0.00926706 0.118212 0.0788974
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0438414 1 1
Schistosoma mansoni protein arginine N-methyltransferase 1 0.00926706 0.118212 0.0788974
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0128839 0.210457 0.102478
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0128839 0.210457 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0101989 0.141977 0.257629
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0101989 0.141977 0.5
Loa Loa (eye worm) Carm1-pending protein 0.0438414 1 1
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0364001 0.810216 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0101989 0.141977 0.0343422
Trypanosoma cruzi arginine N-methyltransferase, putative 0.022151 0.446805 0.456166
Schistosoma mansoni protein arginine n-methyltransferase 0.0438414 1 1
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0364001 0.810216 0.784774
Schistosoma mansoni protein arginine N-methyltransferase 1 0.00926706 0.118212 0.0788974
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0128839 0.210457 0.104611
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0128839 0.210457 0.102478
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0128839 0.210457 0.224652
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0128839 0.210457 1
Entamoeba histolytica hypothetical protein 0.022151 0.446805 1
Schistosoma mansoni hypothetical protein 0.0128839 0.210457 0.175255
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0128839 0.210457 1
Brugia malayi Adenosylhomocysteinase 0.0101989 0.141977 0.141977
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0364001 0.810216 1
Loa Loa (eye worm) hypothetical protein 0.0182608 0.347589 0.347589
Loa Loa (eye worm) adenosylhomocysteinase 0.0101989 0.141977 0.141977
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0364001 0.810216 1
Loa Loa (eye worm) hypothetical protein 0.022151 0.446805 0.446805
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0438414 1 1
Echinococcus granulosus histone h3 methyltransferase 0.0182608 0.347589 0.260127
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0364001 0.810216 0.784774
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0438414 1 1
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0101989 0.141977 0.5
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.022151 0.446805 0.456166
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0101989 0.141977 0.5
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0364001 0.810216 1
Schistosoma mansoni adenosylhomocysteinase 0.0101989 0.141977 0.103722
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0364001 0.810216 0.810216
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0128839 0.210457 0.104611
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.022151 0.446805 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0101989 0.141977 0.257629
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0364001 0.810216 0.810216
Schistosoma mansoni histone J3 methyltransferase 0.0182608 0.347589 0.318501
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0128839 0.210457 0.102478
Schistosoma mansoni amine GPCR 0.0389824 0.876074 0.870548
Toxoplasma gondii bicoid-interacting protein BIN3 0.0128839 0.210457 0.104611
Brugia malayi Protein arginine N-methyltransferase 0.0128839 0.210457 0.210457
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0101989 0.141977 0.0269509
Leishmania major S-adenosylmethionine decarboxylase 0.0364001 0.810216 1
Echinococcus granulosus protein arginine N methyltransferase 7 0.0128839 0.210457 0.104611
Brugia malayi Carm1-pending protein 0.0438414 1 1
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0128839 0.210457 0.102478
Echinococcus multilocularis adenosylhomocysteinase 0.0101989 0.141977 0.0269509
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0101989 0.141977 0.0903266
Echinococcus granulosus methyltransferase protein 5 0.0128839 0.210457 0.104611
Leishmania major arginine N-methyltransferase, type I 0.0128839 0.210457 0.133301
Brugia malayi hypothetical protein 0.022151 0.446805 0.446805
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0128839 0.210457 0.133301
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0195831 0.381312 1
Echinococcus multilocularis histone h3 methyltransferase 0.0182608 0.347589 0.260127
Trypanosoma cruzi arginine N-methyltransferase, putative 0.022151 0.446805 0.456166
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0182608 0.347589 0.347589
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0128839 0.210457 0.102478
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0364001 0.810216 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.34 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) 5.3401 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) = 15 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 87.3 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428
Percent growth inhibition (functional) = 114.1 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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