Detailed information for compound 993521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 236.35 | Formula: C15H24O2
  • H donors: 1 H acceptors: 1 LogP: 3.37 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)[C@H](C(=C)C)[C@@H]([C@H]1[C@]2(C)O1)O
  • InChi: 1S/C15H24O2/c1-8(2)12-10-7-9(3)5-6-11(10)15(4)14(17-15)13(12)16/h9-14,16H,1,5-7H2,2-4H3/t9-,10+,11+,12-,13-,14-,15+/m0/s1
  • InChiKey: AGVVMVNNMJUBCX-HIDDOJLPSA-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 granulosus beta LACTamase domain containing family member 0.0042 0.0212 0.0771
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.014 0.3038
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.014 0.0212
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0652 0.0616
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0221 1
Brugia malayi MH2 domain containing protein 0.0752 0.5284 0.5267
Echinococcus granulosus TGF beta signal transducer SmadC 0.0051 0.028 0.1018
Schistosoma mansoni Smad4 0.0023 0.0078 0.0078
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0148 0.0111
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0221 0.08
Loa Loa (eye worm) MH2 domain-containing protein 0.0051 0.028 0.0204
Onchocerca volvulus 0.0042 0.0212 0.1168
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.022 0.9968
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.022 0.9968
Echinococcus granulosus smad 0.0051 0.028 0.1018
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.022 0.0008
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0212 0.0431
Loa Loa (eye worm) inositol-1 0.0043 0.022 0.0143
Brugia malayi TAR-binding protein 0.0398 0.2755 0.2728
Schistosoma mansoni glutaminase 0.1413 1 1
Loa Loa (eye worm) Smad1 0.0051 0.028 0.0204
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.022 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0051 0.028 0.0423
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0148 0.0111
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0212 0.0431
Loa Loa (eye worm) hypothetical protein 0.0071 0.0418 0.0343
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0212 0.0431
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.022 0.0332
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Schistosoma mansoni hypothetical protein 0.0033 0.0148 0.0148
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0051 0.028 0.028
Brugia malayi MH1 domain containing protein 0.0028 0.0117 0.008
Echinococcus multilocularis Smad4 0.0051 0.028 0.0423
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Brugia malayi hypothetical protein 0.0027 0.0105 0.0068
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0212 0.0212
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.0221 0.0333
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Loa Loa (eye worm) hypothetical protein 0.0033 0.0148 0.007
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0148 0.007
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.014 0.3048
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0212 0.0431
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.022 0.0008
Brugia malayi MH1 domain containing protein 0.0028 0.0117 0.008
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0221 0.08
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0148 0.0223
Echinococcus granulosus mothers against decapentaplegic 5 0.0051 0.028 0.1018
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0148 0.0536
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0221 0.0008
Brugia malayi hypothetical protein 0.0037 0.0176 0.0139
Onchocerca volvulus 0.0042 0.0212 0.1168
Brugia malayi RNA binding protein 0.0398 0.2755 0.2728
Echinococcus multilocularis mothers against decapentaplegic 6 0.0023 0.0078 0.0118
Schistosoma mansoni tar DNA-binding protein 0.0398 0.2755 0.2755
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.014 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.022 0.0008
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.022 1
Brugia malayi Smad1 0.0051 0.028 0.0244
Schistosoma mansoni tar DNA-binding protein 0.0398 0.2755 0.2755
Loa Loa (eye worm) MH2 domain-containing protein 0.0752 0.5284 0.5247
Brugia malayi MH1 domain containing protein 0.0051 0.028 0.0244
Loa Loa (eye worm) glutaminase 0.1413 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.014 0.0062
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.022 0.9968
Loa Loa (eye worm) MH1 domain-containing protein 0.0051 0.028 0.0204
Echinococcus granulosus GPCR family 2 0.0033 0.0148 0.0536
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0212 0.0135
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0398 0.2755 0.2698
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0221 1
Brugia malayi beta-lactamase family protein 0.0042 0.0212 0.0176
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.014 0.3038
Loa Loa (eye worm) TAR-binding protein 0.0398 0.2755 0.2698
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0176 0.0266
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.0221 0.08
Schistosoma mansoni smad1 5 8 and 0.0051 0.028 0.028
Schistosoma mansoni inositol monophosphatase 0.0043 0.022 0.022
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0221 0.0333
Loa Loa (eye worm) transcription factor SMAD2 0.0752 0.5284 0.5247
Echinococcus multilocularis mothers against decapentaplegic 2 0.0023 0.0078 0.0118
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.014 0.3048
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0184 0.1228 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.1228 0.1159
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.014 0.0212
Brugia malayi MH2 domain containing protein 0.0051 0.028 0.0244
Toxoplasma gondii ABC1 family protein 0.0042 0.0212 0.9331
Brugia malayi MH2 domain containing protein 0.0051 0.028 0.0244
Onchocerca volvulus 0.0042 0.0212 0.1168
Brugia malayi Isocitrate dehydrogenase 0.0032 0.014 0.0103
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0212 1
Schistosoma mansoni hypothetical protein 0.0033 0.0148 0.0148
Schistosoma mansoni hypothetical protein 0.0037 0.0176 0.0176
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0176 0.0176
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0176 0.064
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0043 0.0221 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0221 0.0008
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0043 0.0221 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0221 0.0008
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.0221 0.0221
Onchocerca volvulus 0.0157 0.1036 0.8328
Brugia malayi MH2 domain containing protein 0.0023 0.0078 0.0041
Mycobacterium tuberculosis Conserved protein 0.0042 0.0212 0.0431
Brugia malayi mothers against decapentaplegic homolog 3 0.0023 0.0078 0.0041
Brugia malayi beta-lactamase 0.0042 0.0212 0.0176
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0418 0.0382
Loa Loa (eye worm) hypothetical protein 0.0028 0.0117 0.0039
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.0188 0.0286
Mycobacterium leprae Probable lipase LipE 0.0042 0.0212 1
Schistosoma mansoni Smad4 0.0051 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Schistosoma mansoni smad 0.0023 0.0078 0.0078
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0212 0.9301
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0148 0.0223
Mycobacterium tuberculosis Conserved protein 0.0042 0.0212 0.0431
Loa Loa (eye worm) glutaminase 2 0.1413 1 1
Brugia malayi beta-lactamase family protein 0.0042 0.0212 0.0176
Echinococcus multilocularis smad 0.0051 0.028 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0398 0.2755 0.2755
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.014 0.3038
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0212 0.0431
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0652 0.0616
Schistosoma mansoni Smad4 0.0023 0.0078 0.0078
Schistosoma mansoni smad1 5 8 and 0.0051 0.028 0.028
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0212 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0212 0.0321
Loa Loa (eye worm) RNA binding protein 0.0398 0.2755 0.2698
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0212 0.0431
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.022 0.0799
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0212 0.0212
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.014 0.0212
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.014 0.0212
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0148 0.0536
Loa Loa (eye worm) hypothetical protein 0.0103 0.0652 0.0578
Brugia malayi N-terminal motif family protein 0.0184 0.1228 0.1195
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.014 0.3038
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.1818 1
Brugia malayi hypothetical protein 0.0157 0.1036 0.1002
Echinococcus multilocularis tar DNA binding protein 0.0398 0.2755 0.416
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.014 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.0221 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0398 0.2755 0.2755
Schistosoma mansoni hypothetical protein 0.0033 0.0148 0.0148
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0051 0.028 0.0423
Schistosoma mansoni smad 0.0051 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0043 0.0221 0.0144
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.094 0.6623 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0221 0.0333
Echinococcus multilocularis GPCR, family 2 0.0033 0.0148 0.0223
Schistosoma mansoni smad1 5 8 and 0.0051 0.028 0.028
Echinococcus granulosus tar DNA binding protein 0.0398 0.2755 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0023 0.0078 0.0284
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.014 0.3266
Brugia malayi isocitrate dehydrogenase 0.0032 0.014 0.0103
Echinococcus granulosus mothers against decapentaplegic 2 0.0023 0.0078 0.0284
Loa Loa (eye worm) beta-lactamase 0.0042 0.0212 0.0135
Brugia malayi Inositol-1 0.0043 0.022 0.0183
Brugia malayi MH1 domain containing protein 0.0051 0.028 0.0244
Schistosoma mansoni inositol monophosphatase 0.0043 0.022 0.022
Loa Loa (eye worm) nuclear factor I 0.0028 0.0117 0.0039
Mycobacterium ulcerans glutaminase 0.1413 1 1
Leishmania major hypothetical protein, conserved 0.0042 0.0212 0.9301
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0027 0.0105 0.0027
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.014 0.3038
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.014 0.0212
Loa Loa (eye worm) hypothetical protein 0.0042 0.0212 0.0135
Trichomonas vaginalis glutaminase, putative 0.1413 1 1
Schistosoma mansoni tar DNA-binding protein 0.0398 0.2755 0.2755
Schistosoma mansoni hypothetical protein 0.0071 0.0418 0.0418
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.014 0.014
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0652 0.0578
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0212 0.9301
Echinococcus granulosus Smad4 0.0051 0.028 0.1018
Brugia malayi RNA recognition motif domain containing protein 0.0398 0.2755 0.2728
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.022 0.9968
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0221 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.022 0.9917
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.0221 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.022 0.0008
Mycobacterium tuberculosis Conserved protein 0.0042 0.0212 0.0431
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0212 0.0431
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0212 0.9301
Schistosoma mansoni hypothetical protein 0.0033 0.0148 0.0148
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0212 0.0176
Loa Loa (eye worm) hypothetical protein 0.0157 0.1036 0.0965

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 50 ug ml-1 Cytotoxicity against human A549 cells by MTT method ChEMBL. 12502327
ED50 (functional) > 50 ug ml-1 Cytotoxicity against mouse P388 cells by MTT method ChEMBL. 12502327

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

No literature references available for this target.

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