Detailed information for compound 1080933

Basic information

Technical information
  • TDR Targets ID: 1080933
  • Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[ 3-(trifluoromethyl)phenyl]iminoindol-2-one
  • MW: 435.441 | Formula: C25H20F3N3O
  • H donors: 0 H acceptors: 1 LogP: 5.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=Nc2cccc(c2)C(F)(F)F)c2c(N1CN1CCc3c(C1)cccc3)cccc2
  • InChi: 1S/C25H20F3N3O/c26-25(27,28)19-8-5-9-20(14-19)29-23-21-10-3-4-11-22(21)31(24(23)32)16-30-13-12-17-6-1-2-7-18(17)15-30/h1-11,14H,12-13,15-16H2
  • InChiKey: WIKKNMOJGPBWRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]imino-indolin-2-one
  • 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]imino-2-indolinone
  • 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]imino-oxindole
  • 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]imino-indol-2-one
  • A2122/0089087
  • TimTec1_005911

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
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 0.5
Trypanosoma brucei trypanothione reductase 0.0047 0.0452 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1376 0.1196
Brugia malayi cytoplasmic intermediate filament protein 0.0044 0.0365 0.0198
Schistosoma mansoni inositol transporter 0.0041 0.0279 0.011
Echinococcus granulosus lysosomal alpha glucosidase 0.0187 0.4281 0.4182
Brugia malayi TAR-binding protein 0.0396 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1633 0.1488
Echinococcus multilocularis lamin dm0 0.0083 0.1417 0.1268
Brugia malayi Muscleblind-like protein 0.0302 0.7422 0.7377
Schistosoma mansoni hypothetical protein 0.0195 0.4487 0.4391
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.009 0.1614 0.1468
Echinococcus granulosus cytoplasmic intermediate filament protein 0.004 0.0245 0.0075
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0452 0.0254
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.1614 1
Echinococcus granulosus lamin dm0 0.0083 0.1417 0.1268
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.029 0.0088
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.2449 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.2118 0.8342
Loa Loa (eye worm) hypothetical protein 0.0373 0.937 0.9356
Brugia malayi Probable ClpP-like protease 0.009 0.1614 0.1468
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0059 0.0766 0.157
Echinococcus granulosus high affinity choline transporter 1 0.0373 0.937 0.9359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1633 0.1488
Loa Loa (eye worm) hypothetical protein 0.009 0.1614 0.1439
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0187 0.4281 0.4182
Schistosoma mansoni alpha-glucosidase 0.0161 0.3567 0.3455
Echinococcus multilocularis musashi 0.0083 0.1417 0.1268
Brugia malayi glutathione reductase 0.0047 0.0452 0.0286
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0452 0.0286
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.2118 0.8342
Echinococcus multilocularis geminin 0.0195 0.4487 0.4391
Loa Loa (eye worm) intermediate filament protein 0.0083 0.1417 0.1239
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.029 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0041 0.0279 0.011
Brugia malayi GH02984p 0.0373 0.937 0.9359
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.2118 0.8648
Schistosoma mansoni peptidase Clp (S14 family) 0.009 0.1614 0.1468
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.029 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.009 0.1614 0.1468
Echinococcus granulosus tar DNA binding protein 0.0396 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0041 0.0279 0.011
Echinococcus multilocularis solute carrier family 5 0.0041 0.0279 0.011
Brugia malayi RNA recognition motif domain containing protein 0.0396 1 1
Schistosoma mansoni alpha-glucosidase 0.0161 0.3567 0.3455
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0041 0.0279 0.011
Loa Loa (eye worm) hypothetical protein 0.0083 0.1417 0.1239
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0187 0.4281 0.4162
Brugia malayi Intermediate filament tail domain containing protein 0.0083 0.1417 0.1268
Echinococcus granulosus geminin 0.0195 0.4487 0.4391
Echinococcus granulosus solute carrier family 5 0.0041 0.0279 0.011
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0059 0.0766 0.157
Brugia malayi hypothetical protein 0.0149 0.3236 0.3119
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0041 0.0279 0.011
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.029 0.5
Schistosoma mansoni lamin 0.0083 0.1417 0.1268
Onchocerca volvulus 0.0083 0.1417 0.3849
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.009 0.1614 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0083 0.1417 0.1239
Loa Loa (eye worm) hypothetical protein 0.0302 0.7422 0.7368
Schistosoma mansoni hypothetical protein 0.0195 0.4487 0.4391
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1633 0.1488
Loa Loa (eye worm) hypothetical protein 0.004 0.0245 0.0042
Echinococcus multilocularis lysosomal alpha glucosidase 0.0187 0.4281 0.4182
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.2118 0.8342
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.004 0.0245 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0396 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0396 1 1
Echinococcus multilocularis muscleblind protein 0.0302 0.7422 0.7377
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0452 0.0286
Onchocerca volvulus 0.0108 0.2118 0.622
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.0766 0.0605
Loa Loa (eye worm) hypothetical protein 0.0149 0.3236 0.3096
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.029 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0041 0.0279 0.1727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1633 0.1488
Schistosoma mansoni tar DNA-binding protein 0.0396 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0279 0.0077
Echinococcus granulosus lamin 0.0083 0.1417 0.1268
Loa Loa (eye worm) hypothetical protein 0.0302 0.7422 0.7368
Schistosoma mansoni lamin 0.0083 0.1417 0.1268
Leishmania major trypanothione reductase 0.0047 0.0452 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.2118 0.8342
Schistosoma mansoni tar DNA-binding protein 0.0396 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.029 0.0121
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.2449 1
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.0766 0.0605
Echinococcus multilocularis tar DNA binding protein 0.0396 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.029 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1633 0.1488
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.029 0.0121
Plasmodium falciparum thioredoxin reductase 0.0047 0.0452 0.2801
Schistosoma mansoni sodium/solute symporter 0.0041 0.0279 0.011
Schistosoma mansoni inositol transporter 0.0041 0.0279 0.011
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.029 0.1797
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.029 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.029 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0041 0.0279 0.011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1633 0.1488
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.029 0.5
Echinococcus granulosus sodium:glucose cotransporter 2 0.0041 0.0279 0.011
Toxoplasma gondii thioredoxin reductase 0.0047 0.0452 0.2801
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1633 0.1459
Echinococcus granulosus muscleblind protein 0.0302 0.7422 0.7377
Onchocerca volvulus 0.0083 0.1417 0.3849
Onchocerca volvulus 0.0149 0.3236 1
Echinococcus granulosus intermediate filament protein 0.0083 0.1417 0.1268
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1633 0.1488
Loa Loa (eye worm) MH2 domain-containing protein 0.0242 0.578 0.5692
Loa Loa (eye worm) transcription factor SMAD2 0.0242 0.578 0.5692
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.2449 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0044 0.0365 0.0165
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0452 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.2118 0.8342
Echinococcus multilocularis lamin 0.0083 0.1417 0.1268
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 0.5
Schistosoma mansoni high-affinity choline transporter 0.0373 0.937 0.9359
Echinococcus granulosus sodium:glucose cotransporter 0.0041 0.0279 0.011
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.2449 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1633 0.1488
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 0.5
Schistosoma mansoni tar DNA-binding protein 0.0396 1 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.0452 0.2801
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.009 0.1614 1
Echinococcus multilocularis muscleblind protein 1 0.0302 0.7422 0.7377
Schistosoma mansoni tar DNA-binding protein 0.0396 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.0766 0.3126
Schistosoma mansoni alpha glucosidase 0.0042 0.029 0.0121
Loa Loa (eye worm) TAR-binding protein 0.0396 1 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0452 0.0254
Echinococcus multilocularis lysosomal alpha glucosidase 0.0187 0.4281 0.4182
Echinococcus multilocularis high affinity choline transporter 1 0.0373 0.937 0.9359
Brugia malayi MH2 domain containing protein 0.0242 0.578 0.5706
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.029 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.009 0.1614 0.659
Mycobacterium tuberculosis Probable reductase 0.0108 0.2118 0.8342
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.029 0.0121
Brugia malayi Thioredoxin reductase 0.0047 0.0452 0.0286
Brugia malayi intermediate filament protein 0.0083 0.1417 0.1268
Plasmodium falciparum glutathione reductase 0.0047 0.0452 0.2801
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.1614 1
Schistosoma mansoni intermediate filament proteins 0.0083 0.1417 0.1268
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.029 0.5
Loa Loa (eye worm) RNA binding protein 0.0396 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.029 0.5
Brugia malayi Sodium:solute symporter family protein 0.0041 0.0279 0.011
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0452 0.2801

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 3.71 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 8.38 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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

No literature references available for this target.

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