Detailed information for compound 105468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.586 | Formula: C23H36N8
  • H donors: 0 H acceptors: 2 LogP: 1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=N\c1cccc2c1nc(N1CCN(CC1)C)c(n2)N1CCN(CC1)C)/N(C)C
  • InChi: 1S/C23H36N8/c1-6-20(27(2)3)24-18-8-7-9-19-21(18)26-23(31-16-12-29(5)13-17-31)22(25-19)30-14-10-28(4)11-15-30/h7-9H,6,10-17H2,1-5H3/b24-20+
  • InChiKey: OGKKWTNBJPGDEZ-HIXSDJFHSA-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
Schistosoma mansoni integrin alpha 0.015 0.0399 0.1193
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Echinococcus multilocularis integrin beta 2 0.0228 0.0719 0.5324
Echinococcus granulosus glycoprotein Antigen 5 0.0134 0.0334 0.2375
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0134 0.0334 0.2375
Plasmodium vivax aspartyl proteinase, putative 0.0278 0.0922 0.1354
Brugia malayi Trypsin family protein 0.0134 0.0334 0.0334
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0278 0.0922 0.0922
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.0997
Onchocerca volvulus 0.0089 0.0145 0.0495
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.0997
Echinococcus granulosus calpain A 0.0059 0.0024 0.0007
Echinococcus multilocularis Mastin 0.0134 0.0334 0.2375
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Brugia malayi hypothetical protein 0.0158 0.043 0.043
Toxoplasma gondii aspartyl protease 0.0158 0.043 0.1038
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Echinococcus granulosus integrin alpha ps 0.0067 0.0058 0.0265
Schistosoma mansoni cathepsin D (A01 family) 0.0866 0.3344 1
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Echinococcus granulosus integrin alpha 3 0.0115 0.0255 0.1771
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Brugia malayi Protein kinase domain containing protein 0.0377 0.133 0.133
Echinococcus granulosus integrin beta 2 0.0228 0.0719 0.5324
Schistosoma mansoni hypothetical protein 0.0377 0.133 0.3977
Plasmodium falciparum plasmepsin I 0.0278 0.0922 0.1354
Brugia malayi Pepsin A precursor 0.0158 0.043 0.043
Echinococcus multilocularis integrin alpha ps 0.0067 0.0058 0.0265
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2484 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0223 0.0698 0.2086
Plasmodium falciparum cysteine repeat modular protein 1 0.0377 0.133 0.2474
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Onchocerca volvulus 0.0223 0.0698 0.4929
Leishmania major hypothetical protein, conserved 0.0377 0.133 0.5
Brugia malayi hypothetical protein 0.0158 0.043 0.043
Loa Loa (eye worm) TK/ROR protein kinase 0.0377 0.133 0.133
Plasmodium vivax aspartyl protease, putative 0.04 0.1427 0.2741
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0278 0.0922 0.5
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0223 0.0698 0.0698
Mycobacterium ulcerans hypothetical protein 0.0134 0.0334 0.5
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0134 0.0334 0.0334
Echinococcus multilocularis integrin alpha ps 0.0067 0.0058 0.0265
Loa Loa (eye worm) hypothetical protein 0.0377 0.133 0.133
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0134 0.0334 0.0997
Loa Loa (eye worm) hypothetical protein 0.0118 0.0266 0.0266
Echinococcus multilocularis enteropeptidase 0.0134 0.0334 0.2375
Brugia malayi Integrin beta pat-3 precursor 0.0308 0.1047 0.1047
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Echinococcus multilocularis calpain A 0.0059 0.0024 0.0007
Echinococcus granulosus tissue type plasminogen activator 0.0377 0.133 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Toxoplasma gondii aspartyl protease ASP3 0.04 0.1427 0.4028
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0083 0.0083
Echinococcus granulosus transmembrane protease serine 3 0.0134 0.0334 0.2375
Toxoplasma gondii aspartyl protease ASP5 0.0885 0.342 1
Loa Loa (eye worm) aspartyl protease 6 0.0158 0.043 0.043
Plasmodium vivax aspartyl protease, putative 0.04 0.1427 0.2741
Plasmodium vivax plasmepsin V, putative 0.1042 0.4069 1
Brugia malayi Trypsin family protein 0.0223 0.0698 0.0698
Plasmodium falciparum plasmepsin V 0.1042 0.4069 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0334 0.0334
Trypanosoma cruzi hypothetical protein, conserved 0.0377 0.133 0.5
Loa Loa (eye worm) hypothetical protein 0.0278 0.0922 0.0922
Plasmodium vivax plasmepsin IV, putative 0.0278 0.0922 0.1354
Onchocerca volvulus 0.0134 0.0334 0.2009
Brugia malayi Eukaryotic aspartyl protease family protein 0.0158 0.043 0.043
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0023 0.0069
Brugia malayi Trypsin family protein 0.0134 0.0334 0.0334
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0158 0.043 0.1038
Onchocerca volvulus 0.0134 0.0334 0.2009
Loa Loa (eye worm) hypothetical protein 0.0223 0.0698 0.0698
Schistosoma mansoni cathepsin D (A01 family) 0.0866 0.3344 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0278 0.0922 0.6881
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0083 0.0083
Brugia malayi Integrin alpha pat-2 precursor 0.015 0.0399 0.0399
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0134 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0158 0.043 0.1285
Loa Loa (eye worm) hypothetical protein 0.0134 0.0334 0.0334
Loa Loa (eye worm) trypsin family protein 0.0134 0.0334 0.0334
Echinococcus multilocularis tissue type plasminogen activator 0.0377 0.133 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0134 0.0334 0.2375
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Echinococcus multilocularis integrin alpha 3 0.0115 0.0255 0.1771
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Brugia malayi Kringle domain containing protein 0.0377 0.133 0.133
Loa Loa (eye worm) integrin beta-2 0.0308 0.1047 0.1047
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0278 0.0922 0.6881
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.0997
Onchocerca volvulus 0.0134 0.0334 0.2009
Loa Loa (eye worm) integrin alpha pat-2 0.0232 0.0734 0.0734
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114 0.0248 0.0248
Toxoplasma gondii kringle domain-containing protein 0.0377 0.133 0.3737
Onchocerca volvulus 0.0134 0.0334 0.2009
Brugia malayi Trypsin-like protease protein 5 0.0134 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0278 0.0922 0.2515
Onchocerca volvulus 0.0134 0.0334 0.2009
Brugia malayi aspartic protease BmAsp-2, identical 0.0158 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0134 0.0334 0.0334
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Plasmodium falciparum plasmepsin IV 0.0278 0.0922 0.1354
Brugia malayi Trypsin family protein 0.0134 0.0334 0.0334
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0083 0.0083
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0134 0.0334 0.0997
Schistosoma mansoni integrin alpha-ps 0.0067 0.0058 0.0173
Loa Loa (eye worm) hypothetical protein 0.0083 0.0122 0.0122
Plasmodium falciparum plasmepsin X 0.04 0.1427 0.2741
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Echinococcus granulosus Mastin 0.0134 0.0334 0.2375
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.2375
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.0997
Echinococcus multilocularis transmembrane protease serine 3 0.0134 0.0334 0.2375
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Plasmodium falciparum plasmepsin II 0.0278 0.0922 0.1354
Brugia malayi aspartic protease BmAsp-1, identical 0.0158 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0158 0.043 0.043
Schistosoma mansoni memapsin-2 (A01 family) 0.0158 0.043 0.1285
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0223 0.0698 0.2086
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.0334 0.0997
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0278 0.0922 0.2758
Echinococcus granulosus enteropeptidase 0.0134 0.0334 0.2375
Onchocerca volvulus 0.0158 0.043 0.2779
Loa Loa (eye worm) PAN domain-containing protein 0.0074 0.0083 0.0083
Brugia malayi hypothetical protein 0.0134 0.0334 0.0334
Plasmodium falciparum plasmepsin IX 0.04 0.1427 0.2741
Onchocerca volvulus 0.0377 0.133 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Toxoplasma gondii aspartyl protease ASP1 0.0278 0.0922 0.2515
Schistosoma mansoni cercarial elastase (S01 family) 0.0134 0.0334 0.0997
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0134 0.0334 0.2375
Schistosoma mansoni integrin beta subunit 0.0181 0.0526 0.1574
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0377 0.133 0.2474
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Onchocerca volvulus 0.0158 0.043 0.2779
Loa Loa (eye worm) hypothetical protein 0.0074 0.0083 0.0083
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0158 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0134 0.0334 0.0334
Schistosoma mansoni hypothetical protein 0.0134 0.0334 0.0997
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Brugia malayi PAN domain containing protein 0.0074 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0114 0.0248 0.0248
Loa Loa (eye worm) hypothetical protein 0.0158 0.043 0.043
Plasmodium falciparum plasmepsin VI 0.0278 0.0922 0.1354
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0023 0.0069
Echinococcus multilocularis glycoprotein Antigen 5 0.0134 0.0334 0.2375

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534
Dose (functional) mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) NA 0 mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) ND 0 mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534

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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