Detailed information for compound 40275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.481 | Formula: C23H26F3N5
  • H donors: 2 H acceptors: 2 LogP: 5.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)Nc1nc(NCCCN2CCCCC2)nc2c1cccc2)(F)F
  • InChi: 1S/C23H26F3N5/c24-23(25,26)17-9-11-18(12-10-17)28-21-19-7-2-3-8-20(19)29-22(30-21)27-13-6-16-31-14-4-1-5-15-31/h2-3,7-12H,1,4-6,13-16H2,(H2,27,28,29,30)
  • InChiKey: OXNNSVKRZQXGKH-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 multilocularis protein phosphatase 5 0.0021 0.0046 0.0046
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0076 0.2142
Schistosoma mansoni caspase-7 (C14 family) 0.0097 0.0674 0.0674
Onchocerca volvulus 0.0038 0.0185 0.0123
Trypanosoma cruzi metacaspase, putative 0.0026 0.0087 0.0553
Echinococcus multilocularis caspase 0.0097 0.0674 0.0674
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0999 0.8095 1
Echinococcus granulosus sentrin specific protease 7 0.017 0.1273 0.1273
Echinococcus multilocularis sentrin specific protease 7 0.017 0.1273 0.1273
Loa Loa (eye worm) hypothetical protein 0.0026 0.0087 0.0107
Schistosoma mansoni hypothetical protein 0.0033 0.0148 0.0148
Giardia lamblia Sentrin specific protease, putative 0.0038 0.0185 0.5
Trypanosoma brucei metacaspase 5, putative 0.0026 0.0087 0.2403
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.009 0.0617 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0275 0.034
Echinococcus granulosus caspase 0.0097 0.0674 0.0674
Echinococcus multilocularis sentrin specific protease 8 0.009 0.0617 0.0617
Trypanosoma cruzi metacaspase, putative 0.0026 0.0087 0.0553
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0999 0.8095 1
Echinococcus multilocularis caspase 8 0.0026 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0049 0.0275 0.034
Loa Loa (eye worm) hypothetical protein 0.0999 0.8095 1
Trypanosoma cruzi hypothetical protein 0.009 0.0617 1
Trichomonas vaginalis sentrin/sumo-specific protease, senp8, putative 0.0038 0.0185 0.1852
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0087 0.292
Loa Loa (eye worm) hypothetical protein 0.0999 0.8095 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0087 0.292
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0076 0.2142
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0999 0.8095 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Loa Loa (eye worm) hypothetical protein 0.0999 0.8095 1
Echinococcus multilocularis insulin growth factor binding 0.1231 1 1
Loa Loa (eye worm) hypothetical protein 0.0999 0.8095 1
Brugia malayi hypothetical protein 0.0025 0.0076 0.0094
Leishmania major hypothetical protein, conserved 0.0025 0.0076 0.2142
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0087 0.292
Loa Loa (eye worm) Ulp1 protease 0.009 0.0617 0.0762
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0076 0.2142
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0038 0.0185 0.0229
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0038 0.0185 0.0185
Brugia malayi hypothetical protein 0.0016 0.0004 0.0005
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0275 0.034
Plasmodium falciparum sentrin-specific protease 1 0.0038 0.0185 1
Leishmania major metacaspase, putative 0.0026 0.0087 0.292
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0076 0.0361
Echinococcus granulosus histone lysine N methyltransferase NSD3 0.0032 0.0137 0.0137
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0076 0.2142
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.009 0.0617 1
Schistosoma mansoni insulin-like growth factor binding protein-related 0.1231 1 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0275 0.034
Echinococcus granulosus expressed conserved protein 0.0132 0.0961 0.0961
Echinococcus multilocularis expressed conserved protein 0.0132 0.0961 0.0961
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0038 0.0185 0.2303
Echinococcus granulosus sentrin specific protease 8 0.009 0.0617 0.0617
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0038 0.0185 0.0185
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.017 0.1273 0.1273
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0038 0.0185 1
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0038 0.0185 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0097 0.0674 0.0674
Plasmodium vivax sentrin-specific protease 1, putative 0.0038 0.0185 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0076 0.1569
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Echinococcus multilocularis sentrin specific protease 1 0.0038 0.0185 0.0185
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0038 0.0185 0.1852
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0999 0.8095 1
Loa Loa (eye worm) protein phosphatase 5 0.0021 0.0044 0.0054
Echinococcus granulosus caspase 2 0.0026 0.0087 0.0087
Schistosoma mansoni SET domain protein 0.0032 0.0137 0.0137
Trichomonas vaginalis Sentrin-specific protease, putative 0.009 0.0617 1
Echinococcus granulosus sentrin specific protease 1 0.0038 0.0185 0.0185
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0038 0.0185 0.0229
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0038 0.0185 0.5
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0999 0.8095 1
Trypanosoma cruzi metacaspase, putative 0.0026 0.0087 0.0553
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0087 0.0553
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.017 0.1273 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0185 0.0229
Trypanosoma cruzi metacaspase, putative 0.0026 0.0087 0.0553
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0148 0.0183
Plasmodium vivax metacaspase 1, putative 0.0026 0.0087 0.292
Echinococcus granulosus caspase 3 0.0071 0.046 0.046
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0038 0.0185 0.2303
Echinococcus granulosus protein phosphatase 5 0.0021 0.0046 0.0046
Leishmania major SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative 0.0038 0.0185 1
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0087 0.292
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0038 0.0185 1
Echinococcus multilocularis caspase 2 0.0026 0.0087 0.0087
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.009 0.0617 0.0617
Brugia malayi secreted modular calcium-binding protein 1 0.0999 0.8095 1
Plasmodium falciparum metacaspase 1 0.0026 0.0087 0.292
Loa Loa (eye worm) hypothetical protein 0.0038 0.0185 0.0229
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.009 0.0617 1
Echinococcus granulosus caspase 8 0.0026 0.0087 0.0087
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0038 0.0185 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0038 0.0185 0.0229
Onchocerca volvulus 0.0999 0.8095 1
Trypanosoma brucei Metacaspase-4 0.0026 0.0087 0.2403
Loa Loa (eye worm) hypothetical protein 0.0026 0.0087 0.0107
Loa Loa (eye worm) hypothetical protein 0.0033 0.0148 0.0183
Loa Loa (eye worm) hypothetical protein 0.0038 0.0185 0.0229
Brugia malayi Cell death protein 3 precursor 0.0026 0.0087 0.0107
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.009 0.0617 0.3969
Trypanosoma brucei metacaspase MCA2 0.0026 0.0087 0.2403
Brugia malayi serine/threonine protein phosphatase 5 0.0021 0.0046 0.0057
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0097 0.0674 0.0674
Onchocerca volvulus 0.0999 0.8095 1
Trypanosoma brucei metacaspase 0.0026 0.0087 0.2403
Plasmodium vivax sentrin-specific protease 2, putative 0.0038 0.0185 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0185 0.1852
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0026 0.0087 0.0107
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.009 0.0617 0.0762
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0026 0.0087 0.0087
Schistosoma mansoni protein phosphatase-5 0.0022 0.0056 0.0056
Trypanosoma brucei SUMO1/Ulp2, putative 0.0038 0.0185 1
Schistosoma mansoni caspase-3 (C14 family) 0.0097 0.0674 0.0674
Loa Loa (eye worm) Ulp1 protease 0.0038 0.0185 0.0229
Trypanosoma brucei metacaspase MCA3 0.0026 0.0087 0.2403
Loa Loa (eye worm) hypothetical protein 0.0025 0.0076 0.0094
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0076 0.0361
Schistosoma mansoni caspase-7 (C14 family) 0.0026 0.0087 0.0087
Onchocerca volvulus 0.0999 0.8095 1
Loa Loa (eye worm) serine/threonine protein phosphatase 5 0.0021 0.0046 0.0057
Onchocerca volvulus 0.0999 0.8095 1
Echinococcus multilocularis caspase 3 0.0071 0.046 0.046
Plasmodium falciparum metacaspase-like protein 0.0026 0.0087 0.292
Echinococcus multilocularis histone lysine N methyltransferase NSD3 0.0032 0.0137 0.0137
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0087 0.0553

Activities

Activity type Activity value Assay description Source Reference
MST (functional) = -0.2 day Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration. ChEMBL. 7009867
MST (functional) = -0.2 day Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg ChEMBL. 7009867
MST (functional) = -0.2 day Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration. ChEMBL. 7009867
MST (functional) = -0.2 day Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg ChEMBL. 7009867
MST (functional) ND 0 day Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 320 mg/kg after sc administration. ChEMBL. 7009867
MST (functional) 0 day Antimalarial effect measured against trophozoite induced Plasmodium berghei in mice at dosage of 80 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) 0 day Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 20 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) ND 0 day Antimalarial effect against trophozoite-induced Plasmodium berghei in mice. ChEMBL. 7009867
MST (functional) = 2.4 day Antimalarial effect against trophozoite-induced Plasmodium berghei in mice at dosage of 640 mg/kg after subcutaneous administration. ChEMBL. 7009867
MST (functional) = 2.4 day Antimalarial effect against trophozoite-induced Plasmodium berghei in mice at dosage of 640 mg/kg after subcutaneous administration. ChEMBL. 7009867
Ratio (functional) 0 The ratio of SD90 of the quinine hydrocloride, to the SD90 of the test substance for the Dose of mg/kg;; no data ChEMBL. 7009867

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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