Detailed information for compound 592850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.535 | Formula: C28H28F3N3O3
  • H donors: 3 H acceptors: 4 LogP: 3.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC1CCCN(C1)Cc1ccc(cc1)c1ccc(cc1)c1[nH]c2c(n1)cccc2C
  • InChi: 1S/C26H27N3O.C2HF3O2/c1-18-4-2-6-24-25(18)28-26(27-24)22-13-11-21(12-14-22)20-9-7-19(8-10-20)16-29-15-3-5-23(30)17-29;3-2(4,5)1(6)7/h2,4,6-14,23,30H,3,5,15-17H2,1H3,(H,27,28);(H,6,7)
  • InChiKey: KRDDEYDTRIJPAX-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
Toxoplasma gondii thioredoxin reductase 0.0047 0.044 1
Plasmodium falciparum importin beta, putative 0.0029 0.0166 0.2921
Schistosoma mansoni ran 0.0021 0.0053 0.0053
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.1341 0.8342
Brugia malayi Thioredoxin reductase 0.0047 0.044 0.1254
Schistosoma mansoni importin beta-1 0.0029 0.0166 0.0166
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.152 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0252 0.3511 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0305 0.4315 0.4315
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0085 1
Echinococcus multilocularis snurportin 1 0.0305 0.4315 0.4315
Schistosoma mansoni microtubule-associated protein tau 0.0684 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.1341 0.8342
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.044 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0018 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0684 1 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0053 0.5
Plasmodium falciparum glutathione reductase 0.0047 0.044 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.044 0.044
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0085 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.1341 0.8342
Loa Loa (eye worm) hypothetical protein 0.0029 0.0166 0.0384
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0273 0.3835 0.3835
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0166 0.2921
Echinococcus granulosus geminin 0.0168 0.2257 0.2257
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.044 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.044 1
Brugia malayi RNA, U transporter 1 0.0081 0.0956 0.2724
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.152 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0053 0.0122
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.1341 0.8342
Entamoeba histolytica hypothetical protein 0.0023 0.0085 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0252 0.3511 0.8136
Plasmodium vivax importin-beta 2, putative 0.0029 0.0166 0.2921
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.152 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.044 1
Schistosoma mansoni hypothetical protein 0.0168 0.2257 0.2257
Leishmania major trypanothione reductase 0.0047 0.044 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0053 0.015
Onchocerca volvulus Protein ultraspiracle homolog 0.0018 0 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0166 0.2921
Brugia malayi glutathione reductase 0.0047 0.044 0.1254
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.1341 0.8342
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.044 0.044
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0053 0.0053
Echinococcus granulosus snurportin 1 0.0305 0.4315 0.4315
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.152 1
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0273 0.3835 0.3835
Trypanosoma brucei trypanothione reductase 0.0047 0.044 1
Schistosoma mansoni hypothetical protein 0.0168 0.2257 0.2257
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0085 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.044 0.102
Schistosoma mansoni ran 0.0021 0.0053 0.0053
Mycobacterium tuberculosis Probable reductase 0.0107 0.1341 0.8342
Echinococcus multilocularis geminin 0.0168 0.2257 0.2257
Leishmania major importin beta-1 subunit, putative 0.0023 0.0085 0.0829
Onchocerca volvulus 0.0018 0 0.5
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0166 0.0166
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0085 0.0829
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.4315 1
Brugia malayi Importin beta-1 subunit 0.0029 0.0166 0.0472
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0166 0.2921
Loa Loa (eye worm) glutathione reductase 0.0047 0.044 0.102
Onchocerca volvulus Bile acid receptor homolog 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 6 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 19.75 % 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) = 25.77 % 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) = 30.77 % 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) = 41 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 54 % 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) = 100 % 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) = 2.82 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) = 41 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 54 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % 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) = 0.85904 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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