Detailed information for compound 593136

Basic information

Technical information
  • TDR Targets ID: 593136
  • Name: N-(2-tert-butyl-1H-indol-5-yl)-N-[1-(phenylme thyl)piperidin-4-yl]-4-(trifluoromethyl)benza mide
  • MW: 533.627 | Formula: C32H34F3N3O
  • H donors: 1 H acceptors: 1 LogP: 7.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(c1ccc2c(c1)cc([nH]2)C(C)(C)C)C1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C32H34F3N3O/c1-31(2,3)29-20-24-19-27(13-14-28(24)36-29)38(30(39)23-9-11-25(12-10-23)32(33,34)35)26-15-17-37(18-16-26)21-22-7-5-4-6-8-22/h4-14,19-20,26,36H,15-18,21H2,1-3H3
  • InChiKey: JMXFNACCXBDZLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-tert-butyl-1H-indol-5-yl)-N-[1-(phenylmethyl)-4-piperidyl]-4-(trifluoromethyl)benzamide
  • N-(2-tert-butyl-1H-indol-5-yl)-N-[1-(phenylmethyl)-4-piperidinyl]-4-(trifluoromethyl)benzamide
  • N-[1-(benzyl)-4-piperidyl]-N-(2-tert-butyl-1H-indol-5-yl)-4-(trifluoromethyl)benzamide
  • Peakdale1_000998

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
Onchocerca volvulus 0.0241 0.6028 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0121 0.2706 0.2833
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0384 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0121 0.2706 0.2833
Loa Loa (eye worm) latrophilin receptor protein 2 0.0121 0.2706 0.2706
Brugia malayi Importin beta-1 subunit 0.0033 0.0241 0.0241
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0139 0.3187 1
Brugia malayi hypothetical protein 0.0029 0.0136 0.0136
Echinococcus multilocularis snurportin 1 0.035 0.9057 0.9482
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0619 1
Brugia malayi Latrophilin receptor protein 2 0.0121 0.2706 0.2706
Loa Loa (eye worm) hypothetical protein 0.0163 0.3848 0.3848
Echinococcus multilocularis muscleblind protein 1 0.0163 0.3848 0.4029
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.3714 0.4101
Brugia malayi latrophilin 2 splice variant baaae 0.0262 0.6624 0.6624
Loa Loa (eye worm) hypothetical protein 0.0163 0.3848 0.3848
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0511 1
Schistosoma mansoni hypothetical protein 0.035 0.9057 1
Echinococcus granulosus geminin 0.0193 0.4684 0.4904
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0241 0.0755
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0139 0.3187 0.3336
Leishmania major hypothetical protein, conserved 0.0029 0.0136 0.0427
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0139 0.3187 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0068 0.0214
Loa Loa (eye worm) hypothetical protein 0.0054 0.0826 0.0826
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0136 0.0427
Loa Loa (eye worm) pax transcription factor protein 2 0.0241 0.6028 0.6028
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0068 0.1103
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0241 0.0252
Schistosoma mansoni hypothetical protein 0.0121 0.2706 0.2987
Plasmodium falciparum importin beta, putative 0.0033 0.0241 0.0755
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0121 0.2706 0.2706
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0121 0.2706 0.2833
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.3714 0.3714
Brugia malayi isocitrate dehydrogenase 0.0139 0.3187 0.3187
Echinococcus multilocularis tumor protein p63 0.0368 0.9552 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0139 0.3187 1
Schistosoma mansoni hypothetical protein 0.0193 0.4684 0.5172
Echinococcus multilocularis isocitrate dehydrogenase 0.0139 0.3187 0.3336
Schistosoma mansoni hypothetical protein 0.0262 0.6624 0.7313
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0139 0.3187 1
Echinococcus multilocularis muscleblind protein 0.0163 0.3848 0.4029
Loa Loa (eye worm) acetyltransferase 0.0158 0.3714 0.3714
Echinococcus granulosus importin subunit beta 1 0.0033 0.0241 0.0252
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0619 0.1942
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0136 0.0427
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0121 0.2706 0.2833
Loa Loa (eye worm) isocitrate dehydrogenase 0.0139 0.3187 0.3187
Schistosoma mansoni hypothetical protein 0.0121 0.2706 0.2987
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0511 0.1605
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0619 0.0648
Brugia malayi Calcitonin receptor-like protein seb-1 0.0384 1 1
Echinococcus granulosus snurportin 1 0.035 0.9057 0.9482
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0619 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0139 0.3187 1
Brugia malayi Muscleblind-like protein 0.0163 0.3848 0.3848
Plasmodium vivax importin-beta 2, putative 0.0033 0.0241 0.0755
Echinococcus multilocularis geminin 0.0193 0.4684 0.4904
Brugia malayi Pax transcription factor protein 2 0.0241 0.6028 0.6028
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0139 0.3187 0.3336
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0136 0.0427
Loa Loa (eye worm) hypothetical protein 0.0262 0.6624 0.6624
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0139 0.3187 1
Echinococcus granulosus tumor protein p63 0.0368 0.9552 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0619 0.1942
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0826 0.0912
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0139 0.3187 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0136 0.0427
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0068 0.1103
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0511 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0241 0.0755
Toxoplasma gondii isocitrate dehydrogenase 0.0139 0.3187 1
Brugia malayi RNA, U transporter 1 0.0093 0.1921 0.1921
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0158 0.3714 0.3889
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0136 0.0427
Leishmania major importin beta-1 subunit, putative 0.0027 0.0068 0.0214
Echinococcus multilocularis GPCR, family 2 0.0121 0.2706 0.2833
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0619 0.1942
Schistosoma mansoni hypothetical protein 0.0121 0.2706 0.2987
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.3591 0.376
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0136 0.0427
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.035 0.9057 0.9057
Toxoplasma gondii isocitrate dehydrogenase 0.0139 0.3187 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.0121 0.2706 0.2987
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0139 0.3187 0.3336
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0139 0.3187 0.3336
Schistosoma mansoni importin beta-1 0.0033 0.0241 0.0266
Echinococcus granulosus muscleblind protein 0.0163 0.3848 0.4029
Entamoeba histolytica hypothetical protein 0.0027 0.0068 0.1334
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0068 0.1103
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0241 0.0755
Loa Loa (eye worm) hypothetical protein 0.0384 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.2706 0.2706
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0139 0.3187 0.3336
Schistosoma mansoni hypothetical protein 0.0193 0.4684 0.5172
Echinococcus granulosus GPCR family 2 0.0121 0.2706 0.2833
Loa Loa (eye worm) hypothetical protein 0.0033 0.0241 0.0241
Brugia malayi Isocitrate dehydrogenase 0.0139 0.3187 0.3187
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0139 0.3187 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0139 0.3187 0.3518
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0136 0.0427

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -0.65 % 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) = 0.39 % 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) = 1.61 % 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) = 2 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 4 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 22 % 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) = 2.19 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 22 % 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) = 5.93 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.18805 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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