Detailed information for compound 603724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.481 | Formula: C23H29NO3
  • H donors: 0 H acceptors: 1 LogP: 4.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(c1ccccc1)(c1ccccc1)C(=O)OCC1CCCN(C1)C
  • InChi: 1S/C23H29NO3/c1-3-27-23(20-12-6-4-7-13-20,21-14-8-5-9-15-21)22(25)26-18-19-11-10-16-24(2)17-19/h4-9,12-15,19H,3,10-11,16-18H2,1-2H3
  • InChiKey: XATPSNKTMXPJNE-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
Echinococcus multilocularis geminin 0.0194 0.1932 0.1932
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.106 0.249
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.02 0.0469
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.02 0.0469
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0377 0.0885
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0377 0.0885
Loa Loa (eye worm) hypothetical protein 0.0078 0.0662 0.1554
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0036 0.02 0.126
Loa Loa (eye worm) hypothetical protein 0.0162 0.1584 0.372
Brugia malayi Sodium/calcium exchanger protein 0.0162 0.1584 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.02 0.126
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0072 0.0587 0.5
Brugia malayi MH2 domain containing protein 0.0138 0.1314 0.8297
Echinococcus granulosus sodium calcium exchanger 0.0405 0.4257 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0377 0.0885
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0377 0.0885
Echinococcus granulosus GPCR family 2 0.0036 0.02 0.0469
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.02 0.02
Schistosoma mansoni hypothetical protein 0.0078 0.0662 0.1554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0377 0.0885
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.106 0.6693
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0377 0.2378
Loa Loa (eye worm) hypothetical protein 0.0115 0.106 0.249
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.106 0.6693
Schistosoma mansoni hypothetical protein 0.0036 0.02 0.0469
Schistosoma mansoni hypothetical protein 0.0036 0.02 0.0469
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.02 0.0469
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.1314 0.3087
Schistosoma mansoni hypothetical protein 0.0194 0.1932 0.4539
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0072 0.0587 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0377 0.0377
Loa Loa (eye worm) solute carrier family 8 0.0405 0.4257 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.02 0.02
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.1932 0.4539
Echinococcus multilocularis GPCR, family 2 0.0036 0.02 0.02
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0377 0.0377
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.0662 0.4178
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.1314 0.3087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0377 0.0885
Echinococcus granulosus geminin 0.0194 0.1932 0.4539
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.0469
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.02 0.0469
Echinococcus multilocularis sodium calcium exchanger 0.0405 0.4257 0.4257
Schistosoma mansoni sodium/calcium exchanger 0.0405 0.4257 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.02 0.0469

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) = 3 % 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) = 4.46 % 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) = 4.97 % 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) = 5.83 % 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) = 13 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 98 % 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) = 0.73 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 13 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.06 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.86757 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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