Detailed information for compound 597724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 153.221 | Formula: C9H15NO
  • H donors: 1 H acceptors: 1 LogP: 0.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(N1CCCC1)(C#C)C
  • InChi: 1S/C9H15NO/c1-3-9(2,8-11)10-6-4-5-7-10/h1,11H,4-8H2,2H3
  • InChiKey: KTEKHEFBOMRCLI-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
Loa Loa (eye worm) hypothetical protein 0.0029 0.0462 0.0462
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0246 0.0446
Brugia malayi intermediate filament protein 0.003 0.0481 0.1159
Echinococcus granulosus chromobox protein 1 0.0069 0.1834 0.169
Schistosoma mansoni intermediate filament proteins 0.003 0.0481 0.0314
Brugia malayi hypothetical protein 0.0136 0.4153 1
Schistosoma mansoni lamin 0.003 0.0481 0.0314
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0433 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0495 0.0495
Echinococcus granulosus importin subunit beta 1 0.0029 0.0433 0.0266
Echinococcus granulosus chromobox protein 1 0.0069 0.1834 0.169
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0784 0.3681
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0172 0.0415
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0433 0.0266
Loa Loa (eye worm) hypothetical protein 0.0029 0.0433 0.0433
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1834 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0481 0.0481
Loa Loa (eye worm) intermediate filament protein 0.003 0.0481 0.0481
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0172 0.0172
Leishmania major importin beta-1 subunit, putative 0.0023 0.0246 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0433 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0433 1
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1834 0.1834
Echinococcus multilocularis chromobox protein 1 0.0069 0.1834 0.169
Brugia malayi Importin beta-1 subunit 0.0029 0.0433 0.1044
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.4153
Echinococcus multilocularis chromobox protein 1 0.0069 0.1834 0.169
Entamoeba histolytica hypothetical protein 0.0023 0.0246 1
Onchocerca volvulus Huntingtin homolog 0.0136 0.4153 1
Echinococcus multilocularis lamin dm0 0.003 0.0481 0.0314
Loa Loa (eye worm) hypothetical protein 0.0039 0.0784 0.0784
Echinococcus multilocularis musashi 0.003 0.0481 0.0314
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0784 0.3681
Schistosoma mansoni hypothetical protein 0.0305 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0246 0.0446
Schistosoma mansoni lamin 0.003 0.0481 0.0314
Onchocerca volvulus Huntingtin homolog 0.0136 0.4153 1
Echinococcus granulosus lamin 0.003 0.0481 0.0314
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0886 0.4293
Schistosoma mansoni importin beta-1 0.0029 0.0433 0.0266
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0886 0.4293
Brugia malayi chromobox protein homolog 3 0.0039 0.0784 0.1887
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0172 0.5
Brugia malayi Heterochromatin protein 1 0.0069 0.1834 0.4415
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0393 0.1327
Plasmodium falciparum importin beta, putative 0.0029 0.0433 1
Echinococcus granulosus lamin dm0 0.003 0.0481 0.0314
Schistosoma mansoni chromobox protein 0.0069 0.1834 0.169
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0481 0.0481
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0784 0.0824
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0481 0.1159
Schistosoma mansoni chromobox protein 0.0069 0.1834 0.169
Echinococcus granulosus intermediate filament protein 0.003 0.0481 0.0314
Onchocerca volvulus 0.003 0.0495 0.0036
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1834 1
Brugia malayi RNA, U transporter 1 0.0081 0.2256 0.5433
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0246 0.0446
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0433 1
Echinococcus multilocularis lamin 0.003 0.0481 0.0314
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0246 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0886 0.1101
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.4153
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0393 0.1327
Echinococcus multilocularis snurportin 1 0.0305 1 1

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) = 1 % 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) = 1.64 % 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) = 1.89 % 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) = 4.77 % 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) = 10 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 95 % 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) = 0.72 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 1 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 10 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 95 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.42 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.3793 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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