Detailed information for compound 1110478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.717 | Formula: C30H50O2
  • H donors: 2 H acceptors: 2 LogP: 7.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
  • InChi: 1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h20-21,24-26,31-32H,1,9-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1
  • InChiKey: ZLENBWJAVXIUQZ-GSNUFDMHSA-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
Schistosoma mansoni tar DNA-binding protein 0.0207 0.2602 0.4723
Brugia malayi F/Y-rich N-terminus family protein 0.0032 0.0255 0.0709
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0657 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0717 0.2153
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0031 0.0232 0.0225
Echinococcus granulosus intermediate filament protein 0.0028 0.0192 0.0192
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.2654 0.7967
Echinococcus granulosus jumonji domain containing protein 0.0094 0.1085 0.1085
Loa Loa (eye worm) jmjC domain-containing protein 0.0022 0.0114 0.0342
Echinococcus multilocularis PHD finger protein rhinoceros 0.0068 0.0729 0.0729
Echinococcus granulosus lysine specific demethylase 6a 0.0022 0.0114 0.0114
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.1613 0.4843
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.1758 0.5248
Echinococcus multilocularis jumonji domain containing protein 0.0094 0.1085 0.1085
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0443 0.0443
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0192 0.0577
Plasmodium vivax SET domain protein, putative 0.0036 0.0311 0.3206
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0657 0.0657
Onchocerca volvulus 0.0037 0.0317 0.036
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0657 1
Echinococcus granulosus phd:f box containing protein 0.0022 0.0114 0.0114
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.3035 0.3035
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0192 0.0521
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0657 0.1031
Loa Loa (eye worm) hypothetical protein 0.0022 0.0114 0.0342
Echinococcus multilocularis GPCR, family 2 0.0067 0.0717 0.0717
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0317 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0207 0.2602 0.7809
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0443 0.0443
Loa Loa (eye worm) RNA binding protein 0.0207 0.2602 0.7809
Brugia malayi CXXC zinc finger family protein 0.0029 0.0211 0.0578
Loa Loa (eye worm) hypothetical protein 0.0239 0.3035 0.9111
Brugia malayi RNA binding protein 0.0207 0.2602 0.7796
Echinococcus multilocularis tumor protein p63 0.0757 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0657 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.014 0.042
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0476 0.1379
Loa Loa (eye worm) beta-lactamase 0.0037 0.0317 0.0951
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0657 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0717 0.2153
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Echinococcus granulosus lamin dm0 0.0028 0.0192 0.0192
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0443 0.1328
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0657 0.1031
Giardia lamblia PHD finger protein 15 0.0068 0.0729 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0083 0.0942 0.2829
Trichomonas vaginalis set domain proteins, putative 0.0285 0.3653 1
Brugia malayi jmjC domain containing protein 0.0022 0.0114 0.0284
Echinococcus multilocularis musashi 0.0028 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Echinococcus granulosus JmjC domain containing protein 4 0.0022 0.0114 0.0114
Plasmodium vivax hypothetical protein, conserved 0.0024 0.0141 0.0447
Schistosoma mansoni hypothetical protein 0.0165 0.2044 0.3664
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0317 0.3296
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Brugia malayi intermediate filament protein 0.0028 0.0192 0.0521
Onchocerca volvulus 0.0037 0.0317 0.036
Schistosoma mansoni hypothetical protein 0.0067 0.0717 0.1146
Schistosoma mansoni jumonji/arid domain-containing protein 0.0083 0.0942 0.1573
Schistosoma mansoni intermediate filament proteins 0.0028 0.0192 0.0149
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.2654 0.7955
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0221 0.2796 0.2796
Brugia malayi beta-lactamase family protein 0.0037 0.0317 0.0897
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0022 0.0118 0.0182
Loa Loa (eye worm) hypothetical protein 0.0028 0.0192 0.0577
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.2654 0.7955
Echinococcus multilocularis tar DNA binding protein 0.0207 0.2602 0.2602
Onchocerca volvulus 0.0037 0.0317 0.036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0311 0.0374
Schistosoma mansoni lamin 0.0028 0.0192 0.0149
Echinococcus multilocularis lamin 0.0028 0.0192 0.0192
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0067 0.0717 0.1146
Toxoplasma gondii PHD-finger domain-containing protein 0.0068 0.0729 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0657 0.0657
Loa Loa (eye worm) TAR-binding protein 0.0207 0.2602 0.7809
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0443 0.1277
Schistosoma mansoni survival motor neuron protein 0.0049 0.0476 0.0688
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0317 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0443 0.0624
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0443 0.0443
Loa Loa (eye worm) hypothetical protein 0.0153 0.1875 0.5628
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0068 0.0729 0.1168
Schistosoma mansoni hypothetical protein 0.0144 0.1758 0.3121
Loa Loa (eye worm) hypothetical protein 0.0068 0.0729 0.2188
Toxoplasma gondii PHD-finger domain-containing protein 0.0068 0.0729 1
Echinococcus granulosus jumonji domain containing 1A 0.0022 0.0114 0.0114
Onchocerca volvulus 0.0285 0.3653 1
Brugia malayi hypothetical protein 0.0239 0.3035 0.9106
Brugia malayi RNA recognition motif domain containing protein 0.0207 0.2602 0.7796
Schistosoma mansoni tar DNA-binding protein 0.0207 0.2602 0.4723
Echinococcus multilocularis lamin dm0 0.0028 0.0192 0.0192
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0443 0.0443
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2248 0.579
Mycobacterium leprae Probable lipase LipE 0.0037 0.0317 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0667 0.1049
Brugia malayi jmjC domain containing protein 0.0022 0.0114 0.0284
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0023 0.0136 0.0136
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0317 0.0897
Loa Loa (eye worm) hypothetical protein 0.0111 0.1311 0.3934
Echinococcus granulosus cpg binding protein 0.0031 0.0233 0.0233
Onchocerca volvulus 0.0036 0.0311 0.0344
Schistosoma mansoni cellular tumor antigen P53 0.0111 0.1311 0.2272
Echinococcus granulosus dnaJ subfamily B 0.0413 0.5381 0.5381
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0443 0.0624
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0067 0.0717 0.1146
Brugia malayi Bromodomain containing protein 0.0068 0.0729 0.2142
Schistosoma mansoni hypothetical protein 0.0165 0.2044 0.3664
Loa Loa (eye worm) hypothetical protein 0.0036 0.0311 0.0934
Schistosoma mansoni cpg binding protein 0.0031 0.0233 0.0227
Brugia malayi Pre-SET motif family protein 0.025 0.3189 0.9569
Echinococcus multilocularis cpg binding protein 0.0031 0.0233 0.0233
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0311 0.0374
Schistosoma mansoni lamin 0.0028 0.0192 0.0149
Schistosoma mansoni tar DNA-binding protein 0.0207 0.2602 0.4723
Brugia malayi AF-10 protein 0.0022 0.0118 0.0296
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Echinococcus multilocularis dnaJ subfamily B 0.0413 0.5381 0.5381
Plasmodium vivax hypothetical protein, conserved 0.0068 0.0729 1
Echinococcus granulosus GPCR family 2 0.0067 0.0717 0.0717
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2248 0.579
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.002 0.0059
Brugia malayi MH2 domain containing protein 0.0133 0.1613 0.4812
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0717 0.0717
Echinococcus granulosus lysine specific demethylase 5A 0.0083 0.0942 0.0942
Echinococcus granulosus peregrin 0.0068 0.0729 0.0729
Schistosoma mansoni jumonji domain containing protein 0.0176 0.2184 0.3931
Loa Loa (eye worm) jmjC domain-containing protein 0.0022 0.0114 0.0342
Loa Loa (eye worm) hypothetical protein 0.0116 0.1378 0.4136
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0192 0.0577
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0211 0.0634
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0024 0.0141 0.0447
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Schistosoma mansoni hypothetical protein 0.0068 0.0729 0.1168
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0261 0.3331 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0317 0.0951
Onchocerca volvulus 0.0049 0.0476 0.0821
Toxoplasma gondii ABC1 family protein 0.0037 0.0317 0.3296
Echinococcus granulosus tar DNA binding protein 0.0207 0.2602 0.2602
Loa Loa (eye worm) jmjC domain-containing protein 0.0139 0.1696 0.5092
Echinococcus granulosus PHD finger protein rhinoceros 0.0068 0.0729 0.0729
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0311 0.0374
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0657 0.883
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0311 0.0311
Leishmania major hypothetical protein, conserved 0.0037 0.0317 0.3732
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Brugia malayi jmjC domain containing protein 0.0083 0.0942 0.2786
Echinococcus multilocularis phd:f box containing protein 0.0022 0.0114 0.0114
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0717 0.2106
Schistosoma mansoni hypothetical protein 0.0049 0.0476 0.0688
Schistosoma mansoni cpg binding protein 0.0031 0.0233 0.0227
Brugia malayi jmjC domain containing protein 0.0022 0.0114 0.0284
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0717 0.0717
Loa Loa (eye worm) hypothetical protein 0.0027 0.0185 0.0556
Echinococcus multilocularis geminin 0.0165 0.2044 0.2044
Onchocerca volvulus 0.0153 0.1875 0.4862
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0285 0.0285
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0317 0.0385
Brugia malayi PHD-finger family protein 0.0068 0.0729 0.2142
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.0717 0.0717
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.0717 0.0717
Brugia malayi TAR-binding protein 0.0207 0.2602 0.7796
Echinococcus multilocularis lysine specific demethylase 6a 0.0022 0.0114 0.0114
Brugia malayi beta-lactamase family protein 0.0037 0.0317 0.0897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0443 0.0624
Schistosoma mansoni tar DNA-binding protein 0.0207 0.2602 0.4723
Echinococcus multilocularis lysine specific demethylase 5A 0.0082 0.092 0.092
Loa Loa (eye worm) hypothetical protein 0.0022 0.0114 0.0342
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.2124 0.5583
Onchocerca volvulus Alhambra homolog 0.0068 0.0729 0.1551
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0317 0.0385
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0311 0.0374
Loa Loa (eye worm) jmjC domain-containing protein 0.0022 0.0114 0.0342
Schistosoma mansoni hypothetical protein 0.0413 0.5381 1
Brugia malayi hypothetical protein 0.0153 0.1875 0.5602
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0022 0.0118 0.0182
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.2989 1
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Echinococcus granulosus geminin 0.0165 0.2044 0.2044
Plasmodium falciparum phd finger protein, putative 0.0068 0.0729 1
Echinococcus multilocularis peregrin 0.0068 0.0729 0.0729
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.3035 0.3035
Brugia malayi Pre-SET motif family protein 0.0036 0.0311 0.088
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0022 0.0118 0.006
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.025 0.3189 0.9571
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0717 0.2106
Schistosoma mansoni cpg binding protein 0.0029 0.0211 0.0185
Brugia malayi beta-lactamase 0.0037 0.0317 0.0897
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.1613 0.4843
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0317 0.0317
Echinococcus granulosus lamin 0.0028 0.0192 0.0192
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0317 0.0317
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0023 0.0136 0.0136
Toxoplasma gondii PHD-finger domain-containing protein 0.0022 0.0118 0.006
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0657 0.1274
Brugia malayi jmjC domain containing protein 0.0022 0.0114 0.0284
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0317 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2124 0.5418
Echinococcus multilocularis JmjC domain containing protein 4 0.0022 0.0114 0.0114
Echinococcus multilocularis jumonji domain containing 1A 0.0022 0.0114 0.0114
Loa Loa (eye worm) hypothetical protein 0.0211 0.2654 0.7967
Brugia malayi jmjC domain containing protein 0.0221 0.2796 0.8382
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0311 0.3206
Onchocerca volvulus 0.0029 0.0211 0.0055
Schistosoma mansoni jumonji/arid domain-containing protein 0.0083 0.0942 0.1573
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0261 0.3331 1
Schistosoma mansoni tar DNA-binding protein 0.0207 0.2602 0.4723
Loa Loa (eye worm) hypothetical protein 0.0144 0.1758 0.5276
Onchocerca volvulus 0.0111 0.1311 0.3232
Schistosoma mansoni hypothetical protein 0.0022 0.0118 0.0007
Brugia malayi PHD-finger family protein 0.0024 0.014 0.0363
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3331 0.9037
Loa Loa (eye worm) hypothetical protein 0.0037 0.0317 0.0951
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0317 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0221 0.2796 0.2796
Loa Loa (eye worm) PHD-finger family protein 0.0068 0.0729 0.2188
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0578 0.7546
Schistosoma mansoni hypothetical protein 0.0067 0.0717 0.1146

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of GST-tagged human PTP1B ChEMBL. 19702283

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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