Detailed information for compound 63058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.481 | Formula: C25H25F2N3O4
  • H donors: 1 H acceptors: 3 LogP: 1.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1c(F)c(OCc2ccccc2)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C25H25F2N3O4/c1-28-9-11-29(12-10-28)22-19(26)21-18(23(31)17(25(32)33)13-30(21)16-7-8-16)24(20(22)27)34-14-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3,(H,32,33)
  • InChiKey: VYXFPVZHBSIZFX-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
Trichomonas vaginalis abcb9, putative 0.0125 0.0796 0.6836
Echinococcus granulosus multidrug resistance protein 1 0.0125 0.0796 0.6836
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0125 0.0796 0.6836
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0156 0.1114 0.5897
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0125 0.0796 0.6836
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Schistosoma mansoni multidrug resistance protein 0.0125 0.0796 0.1628
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Loa Loa (eye worm) hypothetical protein 0.0067 0.0212 0.1122
Onchocerca volvulus 0.0125 0.0796 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0125 0.0796 0.7143
Schistosoma mansoni smdr2 0.0125 0.0796 0.1628
Plasmodium falciparum plasmepsin X 0.0125 0.0799 0.7176
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0056 0.0108 0.0971
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0056 0.0108 0.0971
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Schistosoma mansoni spingomyelin synthetase-related 0.0056 0.0108 0.0221
Plasmodium falciparum plasmepsin IV 0.0156 0.1114 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0533 0.4909 1
Entamoeba histolytica P-glycoprotein-5 0.0125 0.0796 0.0695
Echinococcus granulosus multidrug resistance protein 1 0.0087 0.0417 0.3072
Entamoeba histolytica P-glycoprotein-2 0.0125 0.0796 0.0695
Toxoplasma gondii aspartyl protease ASP3 0.0125 0.0799 0.7176
Echinococcus multilocularis multidrug resistance protein 1 0.0087 0.0417 0.3072
Plasmodium falciparum multidrug resistance protein 1 0.0125 0.0796 0.7143
Brugia malayi Sphingomyelin synthase-related 1 0.0056 0.0108 0.0573
Plasmodium falciparum plasmepsin I 0.0156 0.1114 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0533 0.4909 1
Trichomonas vaginalis ABC transporter, putative 0.0125 0.0796 0.6836
Echinococcus multilocularis ATP binding cassette sub family B 0.0123 0.0782 0.67
Schistosoma mansoni multidrug resistance protein 0.0125 0.0796 0.1628
Echinococcus multilocularis multidrug resistance protein 1 0.0125 0.0796 0.6836
Entamoeba histolytica P-glyco protein 6, putative 0.0125 0.0796 0.0695
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0125 0.0796 0.6836
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0533 0.4909 1
Plasmodium vivax plasmepsin IV, putative 0.0156 0.1114 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0522 0.2763
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0125 0.0796 0.6836
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0125 0.0796 0.6836
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0056 0.0108 0.0971
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0212 0.1122
Trichomonas vaginalis ABC transporter, putative 0.0125 0.0796 0.6836
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0125 0.0796 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0056 0.0108 0.0573
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0125 0.0796 0.6836
Loa Loa (eye worm) transcription factor SMAD2 0.0233 0.1889 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0533 0.4909 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0156 0.1114 1
Schistosoma mansoni cathepsin D (A01 family) 0.0531 0.489 1
Trichomonas vaginalis abcb9, putative 0.0125 0.0796 0.6836
Echinococcus granulosus multidrug resistance protein 1 0.0125 0.0796 0.6836
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Echinococcus multilocularis multidrug resistance protein 1 0.0125 0.0796 0.6836
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0125 0.0796 0.6836
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0125 0.0796 0.6836
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0125 0.0796 0.6836
Loa Loa (eye worm) hypothetical protein 0.0156 0.1114 0.5897
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0123 0.0782 0.67
Echinococcus granulosus multidrug resistance protein 1 0.0087 0.0417 0.3072
Loa Loa (eye worm) hypothetical protein 0.0097 0.0522 0.2763
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0125 0.0796 0.6836
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0125 0.0796 0.6836
Toxoplasma gondii hypothetical protein 0.0056 0.0108 0.0971
Trichomonas vaginalis ABC transporter, putative 0.0125 0.0796 0.6836
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0125 0.0796 0.6836
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Entamoeba histolytica P-glycoprotein-2 0.0125 0.0796 0.0695
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Trichomonas vaginalis abcb9, putative 0.0125 0.0796 0.6836
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Entamoeba histolytica P-glycoprotein-1 0.0125 0.0796 0.0695
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0125 0.0796 0.6836
Plasmodium vivax sphingomyelin synthase 1, putative 0.0056 0.0108 0.0971
Brugia malayi ABC transporter family protein 0.0125 0.0796 0.4213
Loa Loa (eye worm) hypothetical protein 0.0125 0.0796 0.4213
Trichomonas vaginalis ABC transporter, putative 0.0125 0.0796 0.6836
Plasmodium falciparum plasmepsin IX 0.0125 0.0799 0.7176
Schistosoma mansoni hypothetical protein 0.0067 0.0212 0.0433
Loa Loa (eye worm) hypothetical protein 0.0056 0.0108 0.0573
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0125 0.0796 0.6836
Echinococcus granulosus multidrug resistance protein 1 0.0125 0.0796 0.6836
Plasmodium falciparum plasmepsin II 0.0156 0.1114 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0125 0.0796 0.4213
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0125 0.0796 0.6836
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0156 0.1114 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0056 0.0108 0.0573
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0156 0.1114 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0522 0.2763
Plasmodium falciparum plasmepsin VI 0.0156 0.1114 1
Schistosoma mansoni multidrug resistance protein 0.0125 0.0796 0.1628
Plasmodium vivax multidrug resistance protein 1, putative 0.0125 0.0796 0.7143
Brugia malayi MH2 domain containing protein 0.0233 0.1889 1
Schistosoma mansoni cathepsin D (A01 family) 0.0531 0.489 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0233 0.1889 1
Trichomonas vaginalis taga, putative 0.0125 0.0796 0.6836
Loa Loa (eye worm) hypothetical protein 0.0125 0.0796 0.4213
Plasmodium vivax sphingomyelin synthase 2, putative 0.0056 0.0108 0.0971
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0125 0.0796 0.7143
Plasmodium vivax aspartyl protease, putative 0.0125 0.0799 0.7176
Brugia malayi multidrug resistance protein 3 0.0125 0.0796 0.4213
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Plasmodium vivax aspartyl proteinase, putative 0.0156 0.1114 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0125 0.0796 0.6836
Toxoplasma gondii aspartyl protease ASP1 0.0156 0.1114 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0125 0.0796 0.0695
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0156 0.1114 0.2278
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0087 0.0417 0.3072
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0056 0.0108 0.0573
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0156 0.1114 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0782 0.414
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0125 0.0796 0.6836
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0522 0.2763
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0533 0.4909 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0056 0.0108 0.0573
Entamoeba histolytica P-glycoprotein 5, putative 0.0125 0.0796 0.0695
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0125 0.0796 0.6836
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0125 0.0796 0.4213
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0056 0.0108 0.0573
Plasmodium vivax aspartyl protease, putative 0.0125 0.0799 0.7176
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0125 0.0796 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against Escherichia coli NIHJ JC-2 ChEMBL. 2342057
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against Escherichia coli NIHJ JC-2 ChEMBL. 2342057
MIC (functional) = 6.25 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus 209P JC-1 ChEMBL. 2342057
MIC (functional) = 6.25 ug ml-1 In vitro antibacterial activity against Pseudomonas aeruginosa 12 ChEMBL. 2342057

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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