Detailed information for compound 167242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.456 | Formula: C22H28O3
  • H donors: 1 H acceptors: 3 LogP: 5.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1[C@@H](C2CCC(CC2)C2CCCCC2)C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C22H28O3/c23-20-17-8-4-5-9-18(17)21(24)22(25)19(20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-9,14-16,19,22,25H,1-3,6-7,10-13H2/t15?,16-,19?,22?
  • InChiKey: CRSKSSYQPJRODW-PMCJGNBLSA-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
Onchocerca volvulus 0.0071 0.0732 0.114
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0071 0.0732 0.138
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0271 0.0796
Mycobacterium ulcerans lipase LipD 0.0035 0.0271 1
Brugia malayi beta-lactamase family protein 0.0035 0.0271 0.052
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Loa Loa (eye worm) hypothetical protein 0.0416 0.5202 1
Brugia malayi hypothetical protein 0.0035 0.027 0.052
Giardia lamblia DINP protein human, muc B family 0.0019 0.006 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.006 0.0115
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0017 0.0032
Trichomonas vaginalis esterase, putative 0.0035 0.0271 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0271 0.049
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0071 0.0732 0.1408
Brugia malayi hypothetical protein 0.0071 0.0732 0.1408
Loa Loa (eye worm) hypothetical protein 0.0123 0.1413 0.2715
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.006 0.0115
Brugia malayi intermediate filament protein 0.0026 0.0157 0.0302
Echinococcus granulosus dna polymerase eta 0.0019 0.006 0.0084
Schistosoma mansoni biogenic amine (5HT) receptor 0.0123 0.1413 0.2692
Loa Loa (eye worm) beta-lactamase 0.0035 0.0271 0.052
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0393 0.0726
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0445 0.0855
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0393 0.0755
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0416 0.5202 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0393 0.0726
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0271 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0271 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0271 0.052
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0271 0.0469
Echinococcus multilocularis lamin 0.0026 0.0157 0.0141
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0071 0.0732 0.138
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Loa Loa (eye worm) hypothetical protein 0.0187 0.2235 0.4296
Loa Loa (eye worm) hypothetical protein 0.0033 0.0246 0.0474
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0271 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0071 0.0732 0.138
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0157 0.0302
Loa Loa (eye worm) serotonin transporter b 0.0416 0.5202 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0445 0.0855
Schistosoma mansoni intermediate filament proteins 0.0026 0.0157 0.0271
Echinococcus multilocularis serotonin receptor 0.0123 0.1413 0.1398
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0271 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0071 0.0732 0.138
Loa Loa (eye worm) hypothetical protein 0.0416 0.5202 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0271 0.0796
Echinococcus multilocularis lamin dm0 0.0026 0.0157 0.0141
Treponema pallidum sodium- and chloride- dependent transporter 0.0416 0.5202 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0416 0.5202 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0157 0.0302
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0071 0.0732 0.138
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Echinococcus multilocularis dna polymerase eta 0.0019 0.006 0.0043
Echinococcus granulosus dna polymerase kappa 0.0019 0.006 0.0084
Echinococcus granulosus biogenic amine 5HT receptor 0.0123 0.1413 0.2692
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.027 0.0254
Mycobacterium tuberculosis Conserved protein 0.0035 0.0271 0.0796
Plasmodium falciparum transporter, putative 0.0071 0.0732 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.0157 0.0271
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.027 0.0489
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0071 0.0732 0.138
Onchocerca volvulus 0.0035 0.0271 0.0225
Mycobacterium tuberculosis Conserved protein 0.0035 0.0271 0.0796
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0416 0.5202 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0271 0.0796
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0071 0.0732 0.138
Echinococcus multilocularis serotonin receptor 0.0123 0.1413 0.1398
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0071 0.0732 0.0717
Loa Loa (eye worm) hypothetical protein 0.0123 0.1413 0.2715
Echinococcus multilocularis musashi 0.0026 0.0157 0.0141
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.006 0.0043
Onchocerca volvulus 0.0071 0.0732 0.114
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0017 0.0032
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0393 0.0377
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0271 0.0254
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0017 0.0032
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0246 0.0474
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Echinococcus granulosus lamin 0.0026 0.0157 0.0271
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.2707 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0071 0.0732 0.1408
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.029
Echinococcus granulosus serotonin transporter 0.0416 0.5202 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0071 0.0732 0.1408
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0271 0.0796
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0365 0.4546 0.8739
Echinococcus granulosus sodium and chloride dependent glycine 0.0071 0.0732 0.138
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0271 0.0796
Loa Loa (eye worm) hypothetical protein 0.0026 0.0157 0.0302
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0393 0.0726
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Schistosoma mansoni hypothetical protein 0.0035 0.027 0.0489
Loa Loa (eye worm) hypothetical protein 0.0015 0.0017 0.0032
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0071 0.0732 0.138
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.006 0.0084
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0271 0.0469
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0365 0.4546 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.006 0.0115
Loa Loa (eye worm) hypothetical protein 0.0048 0.0445 0.0855
Toxoplasma gondii hypothetical protein 0.0071 0.0732 1
Plasmodium vivax amine transporter, putative 0.0071 0.0732 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0271 0.052
Mycobacterium ulcerans beta-lactamase 0.0035 0.0271 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0071 0.0732 0.138
Mycobacterium leprae Probable lipase LipE 0.0035 0.0271 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0271 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0071 0.0732 0.0717
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.006 0.0084
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0271 0.049
Echinococcus multilocularis serotonin transporter 0.0416 0.5202 0.5194
Plasmodium falciparum amino acid transporter, putative 0.0071 0.0732 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.027 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0071 0.0732 1
Leishmania major hypothetical protein, conserved 0.0035 0.0271 0.0469
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0393 0.0726
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0071 0.0732 0.138
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0271 0.0796
Echinococcus multilocularis dna polymerase kappa 0.0019 0.006 0.0043
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0071 0.0732 0.1408
Mycobacterium ulcerans hypothetical protein 0.0035 0.0271 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0365 0.4546 1
Schistosoma mansoni lamin 0.0026 0.0157 0.0271
Loa Loa (eye worm) hypothetical protein 0.0416 0.5202 1
Leishmania major C-8 sterol isomerase-like protein 0.0365 0.4546 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0271 1
Brugia malayi beta-lactamase family protein 0.0035 0.0271 0.052
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0271 0.052
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0271 0.0469
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Schistosoma mansoni sodium/chloride dependent transporter 0.0071 0.0732 0.138
Brugia malayi beta-lactamase 0.0035 0.0271 0.052
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0393 0.0755
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0271 0.0796
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.006 0.0115
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0071 0.0732 0.138
Schistosoma mansoni lamin 0.0026 0.0157 0.0271
Onchocerca volvulus 0.0035 0.0271 0.0225
Onchocerca volvulus 0.0416 0.5202 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0071 0.0732 0.5
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0271 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0071 0.0732 0.138
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0071 0.0732 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0071 0.0732 0.1408
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0393 0.0726
Schistosoma mansoni hypothetical protein 0.0033 0.0246 0.0443
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0445 0.0855
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.006 0.0084
Plasmodium vivax hypothetical protein, conserved 0.0071 0.0732 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.4546 0.8739
Schistosoma mansoni sodium/chloride dependent transporter 0.0071 0.0732 0.138
Loa Loa (eye worm) solute carrier family 6 member 4 0.0416 0.5202 1
Onchocerca volvulus 0.0071 0.0732 0.114
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0071 0.0732 0.1408
Echinococcus multilocularis sodium and chloride dependent glycine 0.0071 0.0732 0.0717
Toxoplasma gondii hypothetical protein 0.0071 0.0732 1
Onchocerca volvulus 0.0035 0.0271 0.0225
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0393 0.0377
Schistosoma mansoni sodium-dependent amino acid transporter 0.0071 0.0732 0.138
Echinococcus multilocularis sodium and chloride dependent glycine 0.0071 0.0732 0.0717
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0071 0.0732 0.138
Loa Loa (eye worm) hypothetical protein 0.0071 0.0732 0.1408
Schistosoma mansoni DNA polymerase eta 0.0019 0.006 0.0084
Entamoeba histolytica hypothetical protein 0.0035 0.027 1
Entamoeba histolytica hypothetical protein 0.0035 0.027 1
Entamoeba histolytica hypothetical protein 0.0035 0.027 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0071 0.0732 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0071 0.0732 0.0717
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0157 0.0302
Loa Loa (eye worm) norepinephrine transporter 0.0416 0.5202 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0271 0.049
Echinococcus granulosus lamin dm0 0.0026 0.0157 0.0271
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.027 0.0489
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0271 0.0796

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.006 mg l-1 In vitro concentration required to reduce the proportion of schizont infected cells in the culture to 50% of that of untreated control in the 48 hr incubation period ChEMBL. 6790703

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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