Detailed information for compound 1261057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.493 | Formula: C21H34O3
  • H donors: 1 H acceptors: 2 LogP: 5.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
  • InChi: 1S/C21H34O3/c1-13(22)24-19-12-21(3)14(11-18(19)23)6-7-15-16-5-4-9-20(16,2)10-8-17(15)21/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21-/m0/s1
  • InChiKey: WJSXAAQOMRPZMQ-YHVBFONYSA-N  

Network

Hover on a compound node to display the structore

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
Brugia malayi TAR-binding protein 0.0065 0.0211 0.0211
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0087 0.0087
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0087 0.0087
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.013 0.0673 0.0611
Trypanosoma brucei metacaspase 5, putative 0.0105 0.0493 0.047
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0044 0.0065 0.0065
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.1028 0.7012 0.7639
Echinococcus granulosus hexokinase 0.1332 0.9159 1
Echinococcus multilocularis hexokinase 0.1332 0.9159 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0493 0.0493
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1072 0.7323 0.7306
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0673 0.0668
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.034 0.2159 0.2302
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0211 0.0211
Toxoplasma gondii hexokinase 0.1332 0.9159 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0211 0.0211
Mycobacterium ulcerans lipoprotein LpqF 0.0137 0.0722 0.0661
Trypanosoma cruzi polo-like protein kinase, putative 0.0501 0.3295 0.3551
Echinococcus multilocularis caspase 2 0.0105 0.0493 0.0538
Echinococcus multilocularis hexokinase type 2 0.1332 0.9159 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0356 0.2272 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0471 0.3082 0.3082
Brugia malayi RNA binding protein 0.0065 0.0211 0.0211
Echinococcus granulosus geminin 0.0902 0.6124 0.6687
Trichomonas vaginalis glutaminase, putative 0.1451 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Loa Loa (eye worm) hexokinase 0.0412 0.2664 0.2664
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0149 0.0807 0.0881
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0087 0.0087
Echinococcus multilocularis hexokinase 0.1332 0.9159 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0087 0.0095
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0137 0.0722 1
Echinococcus granulosus caspase 0.0391 0.2517 0.2748
Loa Loa (eye worm) glutaminase 2 0.1451 1 1
Trypanosoma brucei metacaspase MCA3 0.0105 0.0493 0.047
Loa Loa (eye worm) hypothetical protein 0.0423 0.2745 0.2745
Trichomonas vaginalis CAMK family protein kinase 0.0248 0.1507 0.1451
Brugia malayi glucose-6-phosphate dehydrogenase 0.1028 0.7012 0.7012
Entamoeba histolytica hypothetical protein 0.0193 0.1118 0.1158
Schistosoma mansoni glutaminase 0.1451 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0471 0.3082 0.3082
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0211 0.0211
Entamoeba histolytica hypothetical protein 0.0193 0.1118 0.1158
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0149 0.0807 0.0881
Trypanosoma cruzi metacaspase 5, putative 0.0105 0.0493 0.047
Schistosoma mansoni hypothetical protein 0.0149 0.0807 0.0807
Brugia malayi serine/threonine-protein kinase plk-2 0.0501 0.3295 0.3295
Schistosoma mansoni hypothetical protein 0.0902 0.6124 0.6124
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Leishmania major hypothetical protein, conserved 0.1129 0.7728 0.8426
Trypanosoma brucei polo-like protein kinase 0.0501 0.3295 0.3551
Onchocerca volvulus 0.1332 0.9159 1
Echinococcus granulosus hexokinase 0.1332 0.9159 1
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0331 0.2089 0.2226
Entamoeba histolytica hexokinase 2 0.1332 0.9159 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0211 0.0211
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0211 0.0211
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0149 0.0807 0.0807
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0137 0.0722 0.0308
Loa Loa (eye worm) hypothetical protein 0.0908 0.6169 0.6169
Loa Loa (eye worm) RNA binding protein 0.0065 0.0211 0.0211
Trypanosoma brucei Metacaspase-4 0.0105 0.0493 0.047
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0285 0.177 0.1716
Trypanosoma cruzi metacaspase, putative 0.0105 0.0493 0.047
Mycobacterium ulcerans glutaminase 0.1451 1 1
Schistosoma mansoni kinase 0.0255 0.1554 0.1554
Schistosoma mansoni transcription factor LCR-F1 0.0193 0.1118 0.1118
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.1072 0.7323 0.7881
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.1028 0.7012 0.7656
Brugia malayi hexokinase 0.1332 0.9159 0.9159
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0105 0.0493 0.0493
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0501 0.3295 0.3597
Schistosoma mansoni hypothetical protein 0.0149 0.0807 0.0807
Echinococcus multilocularis geminin 0.0902 0.6124 0.6687
Treponema pallidum hexokinase (hxk) 0.1332 0.9159 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0673 0.0668
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0211 0.0231
Trypanosoma cruzi metacaspase 5, putative 0.0105 0.0493 0.047
Brugia malayi hexokinase type II 0.0423 0.2745 0.2745
Echinococcus multilocularis hexokinase 0.1332 0.9159 1
Echinococcus granulosus citrate lyase subunit beta protein 0.013 0.0673 0.0734
Echinococcus granulosus tar DNA binding protein 0.0065 0.0211 0.0231
Brugia malayi Latrophilin receptor protein 2 0.0149 0.0807 0.0807
Mycobacterium ulcerans hypothetical protein 0.013 0.0673 0.0611
Loa Loa (eye worm) hexokinase 0.1332 0.9159 0.9159
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Loa Loa (eye worm) hypothetical protein 0.0105 0.0493 0.0493
Schistosoma mansoni hypothetical protein 0.0902 0.6124 0.6124
Giardia lamblia Kinase, PLK 0.0501 0.3295 0.4449
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0285 0.177 0.6861
Schistosoma mansoni hypothetical protein 0.0322 0.2029 0.2029
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0501 0.3295 0.3597
Schistosoma mansoni caspase-7 (C14 family) 0.0105 0.0493 0.0493
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Entamoeba histolytica hypothetical protein 0.0193 0.1118 0.1158
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.1028 0.7012 0.7639
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0671 0.4494 0.4617
Echinococcus granulosus caspase 3 0.0287 0.1778 0.1941
Brugia malayi MH2 domain containing protein 0.0511 0.3361 0.3361
Loa Loa (eye worm) hypothetical protein 0.0423 0.2745 0.2745
Trypanosoma brucei hexokinase 0.1332 0.9159 1
Brugia malayi Hexokinase family protein 0.1332 0.9159 0.9159
Loa Loa (eye worm) MH2 domain-containing protein 0.0511 0.3361 0.3361
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0105 0.0493 0.0493
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0087 0.0087
Echinococcus multilocularis 6 phosphogluconolactonase 0.0044 0.0065 0.0071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0087 0.0087
Trypanosoma cruzi hexokinase, putative 0.1332 0.9159 1
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.1028 0.7012 0.7012
Echinococcus multilocularis caspase 8 0.0105 0.0493 0.0538
Echinococcus granulosus GPCR family 2 0.0149 0.0807 0.0881
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Trypanosoma brucei metacaspase 0.0105 0.0493 0.047
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0391 0.2517 0.2748
Entamoeba histolytica hexokinase 1 0.1332 0.9159 1
Trypanosoma brucei beta lactamase 0.0137 0.0722 0.0722
Leishmania major hexokinase, putative 0.1332 0.9159 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Trichomonas vaginalis CAMK family protein kinase 0.0248 0.1507 0.1451
Loa Loa (eye worm) hexokinase type II 0.1332 0.9159 0.9159
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.1072 0.7323 0.7881
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0501 0.3295 0.3551
Leishmania major hexokinase, putative 0.1332 0.9159 1
Echinococcus multilocularis GPCR, family 2 0.0149 0.0807 0.0881
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.1028 0.7012 0.7639
Schistosoma mansoni hexokinase 0.1332 0.9159 0.9159
Loa Loa (eye worm) transcription factor SMAD2 0.0511 0.3361 0.3361
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0087 0.0095
Echinococcus granulosus caspase 2 0.0105 0.0493 0.0538
Brugia malayi hypothetical protein 0.0193 0.1118 0.1118
Trypanosoma brucei hexokinase 0.1332 0.9159 1
Echinococcus multilocularis caspase 0.0391 0.2517 0.2748
Brugia malayi Hexokinase family protein 0.0835 0.5655 0.5655
Onchocerca volvulus 0.1332 0.9159 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0044 0.0065 0.0065
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0149 0.0807 0.0881
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0087 0.0095
Trypanosoma brucei hexokinase, putative 0.1332 0.9159 1
Brugia malayi 6-phosphogluconolactonase family protein 0.0044 0.0065 0.0065
Schistosoma mansoni serine/threonine protein kinase 0.0501 0.3295 0.3295
Trypanosoma cruzi metacaspase, putative 0.0105 0.0493 0.047
Loa Loa (eye worm) hypothetical protein 0.0322 0.2029 0.2029
Schistosoma mansoni hypothetical protein 0.0149 0.0807 0.0807
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.1072 0.7323 0.7306
Brugia malayi latrophilin 2 splice variant baaae 0.0322 0.2029 0.2029
Loa Loa (eye worm) hypothetical protein 0.0471 0.3082 0.3082
Schistosoma mansoni hypothetical protein 0.0149 0.0807 0.0807
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0087 0.0095
Schistosoma mansoni 6-phosphogluconolactonase 0.0044 0.0065 0.0065
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0211 0.0211
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0471 0.3082 0.3082
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1072 0.7323 0.7306
Trypanosoma cruzi metacaspase, putative 0.0105 0.0493 0.047
Trypanosoma cruzi hypothetical protein, conserved 0.1129 0.7728 0.8426
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0193 0.1118 0.1221
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Onchocerca volvulus 0.0835 0.5655 0.5956
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0673 0.0668
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Echinococcus granulosus hexokinase type 2 0.1332 0.9159 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0391 0.2517 0.2748
Schistosoma mansoni hypothetical protein 0.0193 0.1118 0.1118
Trypanosoma cruzi polo-like protein kinase, putative 0.0501 0.3295 0.3551
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0149 0.0807 0.0881
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.1072 0.7323 0.7881
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0044 0.0065 0.0065
Entamoeba histolytica serine/threonine protein kinase, putative 0.0501 0.3295 0.3551
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0193 0.1118 0.1221
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.1028 0.7012 0.6992
Loa Loa (eye worm) hexokinase 0.0835 0.5655 0.5655
Brugia malayi Hexokinase family protein 0.0412 0.2664 0.2664
Leishmania major metacaspase, putative 0.0105 0.0493 0.047
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.1028 0.7012 0.7656
Brugia malayi Cell death protein 3 precursor 0.0105 0.0493 0.0493
Onchocerca volvulus 0.1332 0.9159 1
Schistosoma mansoni caspase-7 (C14 family) 0.0391 0.2517 0.2517
Loa Loa (eye worm) hypothetical protein 0.0149 0.0807 0.0807
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0211 0.0211
Echinococcus granulosus 6 phosphogluconolactonase 0.0044 0.0065 0.0071
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.013 0.0673 0.0611
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.1028 0.7012 0.7012
Echinococcus multilocularis caspase 3 0.0287 0.1778 0.1941
Loa Loa (eye worm) hexokinase 0.1332 0.9159 0.9159
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Trichomonas vaginalis Citrate lyase beta chain, putative 0.013 0.0673 0.0611
Echinococcus multilocularis citrate lyase subunit beta protein 0.013 0.0673 0.0734
Trypanosoma cruzi hexokinase, putative 0.1332 0.9159 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Echinococcus granulosus caspase 8 0.0105 0.0493 0.0538
Onchocerca volvulus Serine\/threonine kinase homolog 0.0501 0.3295 0.3233
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Loa Loa (eye worm) glutaminase 0.1451 1 1
Entamoeba histolytica hypothetical protein 0.0193 0.1118 0.1158
Plasmodium falciparum hexokinase 0.1332 0.9159 1
Trypanosoma brucei metacaspase MCA2 0.0105 0.0493 0.047
Echinococcus granulosus hexokinase 0.1332 0.9159 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0501 0.3295 0.3295
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0105 0.0493 0.043
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3295 0.325
Trypanosoma cruzi hypothetical protein, conserved 0.1129 0.7728 0.8426
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.1028 0.7012 0.7639
Onchocerca volvulus Hexokinase homolog 0.0835 0.5655 0.5956
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.013 0.0673 0.0611
Trypanosoma cruzi metacaspase, putative 0.0105 0.0493 0.047
Mycobacterium ulcerans hypothetical protein 0.013 0.0673 0.0611
Plasmodium vivax hexokinase, putative 0.1332 0.9159 1
Trypanosoma brucei hypothetical protein, conserved 0.1129 0.7728 0.8426
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Loa Loa (eye worm) latrophilin receptor protein 2 0.0149 0.0807 0.0807
Schistosoma mansoni caspase-3 (C14 family) 0.0391 0.2517 0.2517
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.1072 0.7323 1
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0493 0.043
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0671 0.4494 0.4458
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0211 0.0211
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.1028 0.7012 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) Antifungal activity against Candida albicans ATCC 10231 at 128-0.01 ug/ml spectroscopy analysis ChEMBL. 21036611
GI (functional) Antifungal activity against Cryptococcus neoformans ATCC 36556 at128-0.01 ug/ml spectroscopy analysis ChEMBL. 21036611

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.