Detailed information for compound 598070

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 198.259 | Formula: C11H18O3
  • H donors: 0 H acceptors: 1 LogP: 1.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCC1C(=O)OC2C1CCC2
  • InChi: 1S/C11H18O3/c1-13-7-3-5-9-8-4-2-6-10(8)14-11(9)12/h8-10H,2-7H2,1H3
  • InChiKey: JFXYXYOSRNYUFD-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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0887 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.017 0.017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2533 0.2533
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2533 0.2533
Echinococcus granulosus GPCR family 2 0.0018 0.017 0.017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2533 0.2533
Schistosoma mansoni hypothetical protein 0.0038 0.0791 0.0791
Schistosoma mansoni hypothetical protein 0.0018 0.017 0.017
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0791 0.0848
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.009 0.2348 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.9323 1
Schistosoma mansoni hypothetical protein 0.0018 0.017 0.017
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0887 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0208 0.5897 0.6325
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.009 0.2348 0.2519
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2533 0.2533
Schistosoma mansoni hypothetical protein 0.0344 1 1
Brugia malayi Fli-1 protein 0.0253 0.7261 0.7789
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2533 0.2533
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0887 0.0887
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.1414 0.1414
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.2533 0.2717
Loa Loa (eye worm) hypothetical protein 0.0071 0.1783 0.1913
Echinococcus multilocularis muscleblind protein 0.0322 0.9323 0.9323
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0083 0.2147 0.2303
Schistosoma mansoni hypothetical protein 0.0018 0.017 0.017
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.1414 0.1414
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0791 0.0848
Brugia malayi Ets-domain containing protein 0.0083 0.2147 0.2303
Brugia malayi N-terminal motif family protein 0.0208 0.5897 0.6325
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0887 1
Echinococcus granulosus GA binding protein alpha chain 0.0083 0.2147 0.2147
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0887 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0059 0.1414 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 1
Brugia malayi Probable ClpP-like protease 0.009 0.2348 0.2519
Schistosoma mansoni hypothetical protein 0.0344 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1325 0.1421
Brugia malayi Muscleblind-like protein 0.0322 0.9323 1
Brugia malayi Inositol-1 0.0042 0.0887 0.0952
Toxoplasma gondii hypothetical protein 0.0031 0.057 0.0976
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.2348 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.017 0.0183
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1325 0.1421
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2533 0.2533
Brugia malayi hypothetical protein 0.0025 0.0378 0.0405
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0059 0.1414 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0208 0.5897 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0887 0.5
Echinococcus multilocularis GPCR, family 2 0.0018 0.017 0.017
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0887 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.057 0.0976
Loa Loa (eye worm) hypothetical protein 0.0056 0.1325 0.1421
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2533 0.2533
Echinococcus multilocularis GA binding protein alpha chain 0.0083 0.2147 0.2147
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1325 0.1421
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.1414 0.4744
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0887 0.2586
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.2348 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.9323 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0756 0.1047
Schistosoma mansoni ets-related 0.0253 0.7261 0.7261
Echinococcus multilocularis geminin 0.0344 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.009 0.2348 0.2348
Schistosoma mansoni inositol monophosphatase 0.0042 0.0887 0.0887
Echinococcus multilocularis muscleblind protein 1 0.0322 0.9323 0.9323
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.009 0.2348 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.017 0.0183
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.017 0.017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.017 0.0183
Brugia malayi hypothetical protein 0.0016 0.0115 0.0123
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.009 0.2348 0.2348
Brugia malayi Ets-domain containing protein 0.0083 0.2147 0.2303
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.057 0.0976
Schistosoma mansoni inositol monophosphatase 0.0042 0.0887 0.0887
Schistosoma mansoni gabp alpha 0.0083 0.2147 0.2147
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 1
Schistosoma mansoni hypothetical protein 0.0018 0.017 0.017
Echinococcus granulosus muscleblind protein 0.0322 0.9323 0.9323
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0887 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0887 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.017 0.0183
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.009 0.2348 0.2348
Loa Loa (eye worm) hypothetical protein 0.0025 0.0378 0.0405
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.2533 0.2717
Loa Loa (eye worm) inositol-1 0.0042 0.0887 0.0952
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.2348 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.017 0.017
Loa Loa (eye worm) fli-1 protein 0.0253 0.7261 0.7789

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) = 0 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 0.19 % 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) = 2.52 % 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) = 3.28 % 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) = 85 % 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) = 93 % 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 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -9 % 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) = 85 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 93 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.16 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.69923 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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