Detailed information for compound 591777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.535 | Formula: C28H28F3N3O3
  • H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CC1OC(C)CN(C1)Cc1cccc(c1)c1ccc(cc1)c1nc2c([nH]1)cccc2
  • InChi: 1S/C26H27N3O.C2HF3O2/c1-18-15-29(16-19(2)30-18)17-20-6-5-7-23(14-20)21-10-12-22(13-11-21)26-27-24-8-3-4-9-25(24)28-26;3-2(4,5)1(6)7/h3-14,18-19H,15-17H2,1-2H3,(H,27,28);(H,6,7)
  • InChiKey: AGISROZDMSCXCX-UHFFFAOYSA-N  

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 aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0107 0.0424 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Schistosoma mansoni tyrosine kinase 0.0128 0.0563 0.0825
Echinococcus multilocularis aldo keto reductase 0.0154 0.074 0.1153
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Echinococcus multilocularis epidermal growth factor receptor 0.0058 0.0092 0.0143
Loa Loa (eye worm) hypothetical protein 0.0421 0.2557 0.884
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Echinococcus granulosus epidermal growth factor receptor 0.0058 0.0092 0.0143
Schistosoma mansoni pol-related 0.0154 0.074 0.1084
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0471 0.2892 0.4504
Echinococcus granulosus conserved hypothetical protein 0.006 0.0103 0.0161
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Brugia malayi hypothetical protein 0.0107 0.0424 0.1465
Mycobacterium ulcerans oxidoreductase 0.0154 0.074 0.074
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Schistosoma mansoni serine/threonine protein kinase 0.009 0.0311 0.0456
Trypanosoma brucei aldo-keto reductase, putative 0.0154 0.074 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Loa Loa (eye worm) oxidoreductase 0.0154 0.074 0.256
Plasmodium vivax hypothetical protein, conserved 0.006 0.0103 0.2441
Giardia lamblia Aldose reductase 0.0154 0.074 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0107 0.0424 0.062
Trichomonas vaginalis aldo/keto reductase, putative 0.0154 0.074 1
Echinococcus multilocularis 0.0107 0.0424 0.066
Echinococcus multilocularis protoporphyrinogen oxidase 0.0107 0.0424 0.066
Loa Loa (eye worm) hypothetical protein 0.0154 0.074 0.256
Plasmodium vivax hypothetical protein, conserved 0.006 0.0103 0.2441
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0107 0.0424 0.5722
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0128 0.0563 0.0877
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0154 0.074 0.256
Onchocerca volvulus 0.006 0.0103 0.0358
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.009 0.0311 0.4207
Echinococcus granulosus aldo keto reductase 0.0154 0.074 0.1153
Trichomonas vaginalis aldo/keto reductase, putative 0.0154 0.074 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0128 0.0563 0.0877
Leishmania major UDP-galactopyranose mutase 0.0107 0.0424 0.5722
Brugia malayi Uncharacterized hematopoietic stem/progenitor cells protein MDS029 0.0421 0.2557 0.884
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0058 0.0092 0.0143
Loa Loa (eye worm) TK/INSR protein kinase 0.0128 0.0563 0.1947
Schistosoma mansoni tyrosine kinase 0.0057 0.0085 0.0124
Brugia malayi Protein kinase domain containing protein 0.0071 0.0177 0.0611
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Schistosoma mansoni amine oxidase 0.0107 0.0424 0.062
Brugia malayi RE40412p 0.006 0.0103 0.0358
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Leishmania major hypothetical protein, unknown function 0.006 0.0103 0.1397
Schistosoma mansoni tyrosine kinase 0.0058 0.0092 0.0134
Echinococcus multilocularis aldo keto reductase 0.0154 0.074 0.1153
Echinococcus multilocularis aldo keto reductase 0.0154 0.074 0.1153
Schistosoma mansoni aldo-keto reductase 0.0154 0.074 0.1084
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0471 0.2892 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Echinococcus multilocularis insulin receptor 0.0128 0.0563 0.0877
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Trypanosoma brucei prostaglandin f synthase 0.0154 0.074 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0471 0.2892 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0154 0.074 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0107 0.0424 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0154 0.074 0.256
Loa Loa (eye worm) oxidoreductase 0.0154 0.074 0.256
Schistosoma mansoni tyrosine kinase 0.0057 0.0085 0.0124
Echinococcus multilocularis conserved hypothetical protein 0.006 0.0103 0.0161
Brugia malayi RE40412p 0.006 0.0103 0.0358
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0107 0.0424 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Echinococcus granulosus insulin receptor 0.0128 0.0563 0.0877
Chlamydia trachomatis protoporphyrinogen oxidase 0.0107 0.0424 0.5
Plasmodium falciparum CDGSH iron-sulfur domain-containing protein, putative 0.006 0.0103 0.2441
Toxoplasma gondii PfMNL-2 CISD1 family iron-sulfur protein, putative 0.006 0.0103 0.1397
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0107 0.0424 0.5722
Schistosoma mansoni tyrosine kinase 0.0128 0.0563 0.0825
Plasmodium vivax hypothetical protein, conserved 0.0107 0.0424 1
Entamoeba histolytica aldose reductase, putative 0.0154 0.074 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0154 0.074 1
Echinococcus multilocularis aldo keto reductase 0.0154 0.074 0.1153
Loa Loa (eye worm) oxidoreductase 0.0154 0.074 0.256
Entamoeba histolytica protein kinase, putative 0.009 0.0311 0.4207
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0107 0.0424 0.062
Echinococcus multilocularis aldehyde reductase 0.0109 0.0438 0.0683
Onchocerca volvulus 0.006 0.0103 0.0358
Schistosoma mansoni tyrosine kinase 0.0058 0.0092 0.0134
Trypanosoma cruzi UDP-galactopyranose mutase 0.0107 0.0424 0.5722
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0471 0.2892 0.4504
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Plasmodium falciparum protoporphyrinogen oxidase 0.0107 0.0424 1
Toxoplasma gondii zinc finger CDGSH-type domain-containing protein 0.006 0.0103 0.1397
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0107 0.0424 0.0424
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0471 0.2892 1
Plasmodium falciparum CDGSH iron-sulfur domain-containing protein, putative 0.006 0.0103 0.2441
Echinococcus multilocularis dual specificity 0.009 0.0311 0.0485
Entamoeba histolytica aldose reductase, putative 0.0154 0.074 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0154 0.074 1
Brugia malayi Protein kinase domain containing protein 0.0128 0.0563 0.1947
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0154 0.074 1
Echinococcus multilocularis epidermal growth factor receptor 0.0058 0.0092 0.0143
Mycobacterium ulcerans monoamine oxidase 0.0107 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.007 0.017 0.0587
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0107 0.0424 1
Plasmodium vivax hypothetical protein, conserved 0.006 0.0103 0.2441
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.009 0.0311 0.4207
Entamoeba histolytica protein kinase domain containing protein 0.009 0.0311 0.4207
Loa Loa (eye worm) hypothetical protein 0.006 0.0103 0.0358
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0154 0.074 1
Trypanosoma cruzi aldo-keto reductase 0.0154 0.074 1
Echinococcus granulosus epidermal growth factor receptor 0.0058 0.0092 0.0143
Brugia malayi Furin-like cysteine rich region family protein 0.0058 0.0092 0.0317
Mycobacterium tuberculosis Conserved hypothetical protein 0.0107 0.0424 0.0457
Schistosoma mansoni tyrosine kinase 0.0057 0.0085 0.0124
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0471 0.2892 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Entamoeba histolytica protein kinase, putative 0.009 0.0311 0.4207
Brugia malayi GH02984p 0.034 0.2002 0.692
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0154 0.074 1
Entamoeba histolytica hypothetical protein 0.009 0.0311 0.4207
Loa Loa (eye worm) hypothetical protein 0.034 0.2002 0.692
Onchocerca volvulus 0.0154 0.074 0.256
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0107 0.0424 0.5722
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Echinococcus granulosus dual specificity 0.009 0.0311 0.0485
Loa Loa (eye worm) hypothetical protein 0.0087 0.0286 0.0991
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Leishmania major aldo-keto reductase-like protein 0.0154 0.074 1
Schistosoma mansoni hypothetical protein 0.1051 0.6827 1
Leishmania major prostaglandin f synthase, putative 0.0154 0.074 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Echinococcus granulosus aldo keto reductase 0.0154 0.074 0.1153
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0991 0.6422 1
Giardia lamblia Aldose reductase 0.0154 0.074 0.5
Entamoeba histolytica aldose reductase, putative 0.0154 0.074 1
Schistosoma mansoni aldo-keto reductase 0.0154 0.074 0.1084
Plasmodium falciparum CDGSH iron-sulfur domain-containing protein, putative 0.006 0.0103 0.2441
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0154 0.074 0.256
Onchocerca volvulus 0.0154 0.074 0.256
Onchocerca volvulus 0.0107 0.0424 0.1465
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0107 0.0424 0.066
Echinococcus granulosus hypothetical protein 0.0154 0.074 0.1153
Brugia malayi Protein kinase domain containing protein 0.0471 0.2892 1
Onchocerca volvulus 0.0421 0.2557 0.884
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.009 0.0311 0.1077
Schistosoma mansoni serine/threonine protein kinase 0.0471 0.2892 0.4237
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1412 0.9275 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.009 0.0311 0.4207
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.1051 0.6827 1
Onchocerca volvulus 0.0154 0.074 0.256
Mycobacterium ulcerans dehydrogenase 0.0107 0.0424 0.0424
Toxoplasma gondii histone lysine-specific demethylase 0.0107 0.0424 0.5722
Toxoplasma gondii aldose reductase, putative 0.0154 0.074 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0107 0.0424 0.1465
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Loa Loa (eye worm) oxidoreductase 0.0154 0.074 0.256
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Brugia malayi Protein kinase domain containing protein 0.009 0.0311 0.1077
Loa Loa (eye worm) TK/EGFR protein kinase 0.0058 0.0092 0.0317
Plasmodium vivax hypothetical protein, conserved 0.0107 0.0424 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0154 0.074 0.256
Loa Loa (eye worm) oxidoreductase 0.0154 0.074 0.256
Schistosoma mansoni tyrosine kinase 0.0058 0.0092 0.0134
Toxoplasma gondii zinc finger cdgsh type protein 0.006 0.0103 0.1397
Mycobacterium leprae Conserved hypothetical protein 0.0109 0.0438 0.5922
Loa Loa (eye worm) hypothetical protein 0.006 0.0103 0.0358
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0154 0.074 0.1153
Echinococcus granulosus aldehyde reductase 0.0109 0.0438 0.0683
Onchocerca volvulus 0.0154 0.074 0.256
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.009 0.0311 0.4207
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1519 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0154 0.074 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Echinococcus multilocularis high affinity choline transporter 1 0.034 0.2002 0.3117
Trichomonas vaginalis aldo-keto reductase, putative 0.0154 0.074 1
Echinococcus granulosus high affinity choline transporter 1 0.034 0.2002 0.3117
Schistosoma mansoni amine oxidase 0.0107 0.0424 0.062
Onchocerca volvulus 0.0154 0.074 0.256
Trichomonas vaginalis aldo/keto reductase, putative 0.0154 0.074 1
Mycobacterium ulcerans hypothetical protein 0.0212 0.1135 0.1135
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Loa Loa (eye worm) hypothetical protein 0.0087 0.0286 0.0991
Echinococcus granulosus aldo keto reductase 0.0154 0.074 0.1153
Loa Loa (eye worm) hypothetical protein 0.0107 0.0424 0.1465
Schistosoma mansoni high-affinity choline transporter 0.034 0.2002 0.2932
Echinococcus granulosus lysine specific histone demethylase 1A 0.0107 0.0424 0.066
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Onchocerca volvulus 0.0154 0.074 0.256
Mycobacterium tuberculosis Probable oxidoreductase 0.0154 0.074 0.0798
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0154 0.074 0.1153
Brugia malayi SWIRM domain containing protein 0.0107 0.0424 0.1465
Mycobacterium tuberculosis Possible oxidoreductase 0.0107 0.0424 0.0457
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0991 0.6422 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0107 0.0424 0.066
Mycobacterium ulcerans oxidoreductase 0.0107 0.0424 0.0424
Schistosoma mansoni hypothetical protein 0.006 0.0103 0.0151

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.3 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3.06 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 4.42 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 37 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 88 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 90 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 1.41 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -6 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 37 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 88 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 90 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.07 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.85664 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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