Detailed information for compound 917169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.797 | Formula: C36H51N
  • H donors: 1 H acceptors: 0 LogP: 11.84 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2c3ccccc3[nH]c2C1(C)C)C
  • InChi: 1S/C36H51N/c1-22(2)23-15-17-33(5)19-20-35(7)26(30(23)33)13-14-29-34(6)21-25-24-11-9-10-12-27(24)37-31(25)32(3,4)28(34)16-18-36(29,35)8/h9-12,23,26,28-30,37H,1,13-21H2,2-8H3/t23-,26+,28-,29+,30+,33+,34-,35+,36+/m0/s1
  • InChiKey: XNGHJMMFHMJXBB-SPUVNAPJSA-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
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.012 0.0807 0.1337
Echinococcus multilocularis beta LACTamase domain containing family member 0.0148 0.1118 0.0929
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0227 0.1992 0.3302
Echinococcus multilocularis geminin 0.0164 0.1296 0.1111
Loa Loa (eye worm) beta-lactamase 0.0148 0.1118 0.0929
Onchocerca volvulus 0.012 0.0807 0.7212
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0072 0.0283 0.0811
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0227 0.1992 0.1821
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0594 0.6032 1
Trypanosoma cruzi hypothetical protein, conserved 0.0148 0.1118 0.1562
Echinococcus multilocularis snurportin 1 0.0954 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0148 0.1118 0.1854
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Leishmania major hypothetical protein, conserved 0.0148 0.1118 0.1562
Toxoplasma gondii fatty acid elongase 0.012 0.0807 0.1026
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.2013 0.1843
Loa Loa (eye worm) hypothetical protein 0.01 0.0587 0.0386
Toxoplasma gondii HEAT repeat-containing protein 0.0089 0.0469 0.0447
Echinococcus multilocularis elongation of very long chain fatty acids 0.012 0.0807 0.061
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Schistosoma mansoni hypothetical protein 0.0164 0.1296 0.1296
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0594 0.6032 0.5947
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0594 0.6032 1
Brugia malayi beta-lactamase family protein 0.0148 0.1118 0.1854
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0227 0.1992 0.1821
Brugia malayi Fatty acid elongation protein 3 0.0594 0.6032 1
Echinococcus granulosus elongation of very long chain fatty acids 0.012 0.0807 0.061
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.0587 0.0974
Brugia malayi hypothetical protein 0.0229 0.2013 0.3338
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0594 0.6032 1
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Plasmodium vivax importin-beta 2, putative 0.0089 0.0469 0.0447
Brugia malayi RNA, U transporter 1 0.0254 0.2285 0.3789
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Echinococcus granulosus geminin 0.0164 0.1296 0.1111
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.012 0.0807 0.1026
Onchocerca volvulus 0.0148 0.1118 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Echinococcus granulosus importin subunit beta 1 0.0089 0.0469 0.0266
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1227 0.2034
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0807 0.061
Trypanosoma brucei importin beta-1 subunit, putative 0.0089 0.0469 0.0447
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0148 0.1118 0.0929
Schistosoma mansoni hypothetical protein 0.0164 0.1296 0.1296
Mycobacterium ulcerans esterase/lipase LipP 0.0148 0.1118 0.5
Trypanosoma brucei Fatty acid elongase 0.012 0.0807 0.1026
Mycobacterium ulcerans hypothetical protein 0.0148 0.1118 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0148 0.1118 0.5
Schistosoma mansoni ran 0.0066 0.0209 0.0209
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0072 0.0283 0.0811
Schistosoma mansoni hypothetical protein 0.0068 0.0238 0.0238
Onchocerca volvulus 0.0148 0.1118 1
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Echinococcus granulosus elongation of very long chain fatty acids 0.012 0.0807 0.061
Loa Loa (eye worm) hypothetical protein 0.0068 0.0238 0.003
Mycobacterium leprae Probable lipase LipE 0.0148 0.1118 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0227 0.1992 0.1821
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0594 0.6032 1
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Trichomonas vaginalis penicillin-binding protein, putative 0.0148 0.1118 1
Trypanosoma brucei Long chain fatty acyl elongase 0.012 0.0807 0.1026
Brugia malayi GNS1/SUR4 family protein 0.0594 0.6032 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.0984 0.0984
Trypanosoma brucei Fatty acid elongase 0.012 0.0807 0.1026
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Onchocerca volvulus 0.0091 0.0492 0.4399
Loa Loa (eye worm) hypothetical protein 0.0089 0.0469 0.0266
Onchocerca volvulus 0.0148 0.1118 1
Plasmodium falciparum importin beta, putative 0.0089 0.0469 0.0447
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.012 0.0807 0.061
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0947 0.9925 1
Trichomonas vaginalis importin beta-1, putative 0.0072 0.0283 0.0811
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0238 0.0395
Brugia malayi beta-lactamase family protein 0.0148 0.1118 0.1854
Trypanosoma brucei Fatty acid elongase 0.0594 0.6032 1
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Toxoplasma gondii ABC1 family protein 0.0148 0.1118 0.1562
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Schistosoma mansoni fatty acid acyl transferase-related 0.012 0.0807 0.0807
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0227 0.1992 0.1821
Mycobacterium leprae conserved hypothetical protein 0.0148 0.1118 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0089 0.0469 0.0447
Loa Loa (eye worm) hypothetical protein 0.0229 0.2013 0.1843
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Trichomonas vaginalis penicillin-binding protein, putative 0.0148 0.1118 1
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.2013 0.1843
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0227 0.1992 0.1992
Mycobacterium ulcerans beta-lactamase 0.0148 0.1118 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0066 0.0209 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1227 0.1039
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.012 0.0807 0.1026
Plasmodium vivax hypothetical protein, conserved 0.0148 0.1118 0.1562
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Echinococcus granulosus beta LACTamase domain containing family member 0.0148 0.1118 0.0929
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Schistosoma mansoni hypothetical protein 0.0954 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0954 1 1
Trichomonas vaginalis esterase, putative 0.0148 0.1118 1
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.012 0.0807 0.1026
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.012 0.0807 0.7212
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Echinococcus multilocularis importin subunit beta 1 0.0089 0.0469 0.0266
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0148 0.1118 0.1118
Echinococcus multilocularis elongation of very long chain fatty acids 0.012 0.0807 0.061
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.0587 0.0386
Onchocerca volvulus 0.012 0.0807 0.7212
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Loa Loa (eye worm) ELO-9 protein 0.012 0.0807 0.061
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.012 0.0807 0.1026
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0594 0.6032 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0066 0.0209 0.0347
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.0587 0.0974
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Trypanosoma brucei hypothetical protein, conserved 0.0148 0.1118 0.1562
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Trypanosoma cruzi hypothetical protein, conserved 0.0148 0.1118 0.1562
Brugia malayi beta-lactamase 0.0148 0.1118 0.1854
Schistosoma mansoni alpha-glucosidase 0.0136 0.0984 0.0984
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Brugia malayi Importin beta-1 subunit 0.0089 0.0469 0.0778
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0227 0.1992 0.1821
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Schistosoma mansoni importin beta-1 0.0089 0.0469 0.0469
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.012 0.0807 0.7212
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0148 0.1118 0.1118
Trypanosoma cruzi importin beta-1 subunit, putative 0.0072 0.0283 0.0127
Loa Loa (eye worm) fatty acid elongation protein 3 0.0594 0.6032 0.5947
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0227 0.1992 0.1992
Leishmania major importin beta-1 subunit, putative 0.0072 0.0283 0.0127
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.012 0.0807 0.7212
Mycobacterium ulcerans lipase LipD 0.0148 0.1118 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0227 0.1992 0.1992
Brugia malayi GNS1/SUR4 family protein 0.012 0.0807 0.1337
Entamoeba histolytica hypothetical protein 0.0072 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Schistosoma mansoni ran 0.0066 0.0209 0.0209

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 31.7 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess method ChEMBL. 24909081

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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