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
Mycobacterium leprae conserved hypothetical protein 0.0148 0.1118 0.5
Echinococcus multilocularis geminin 0.0164 0.1296 0.1111
Trypanosoma brucei Fatty acid elongase 0.012 0.0807 0.1026
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.2013 0.1843
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0227 0.1992 0.1821
Trypanosoma cruzi hypothetical protein, conserved 0.0148 0.1118 0.1562
Schistosoma mansoni hypothetical protein 0.0068 0.0238 0.0238
Brugia malayi beta-lactamase family protein 0.0148 0.1118 0.1854
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0148 0.1118 0.1854
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0947 0.9925 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0072 0.0283 0.0811
Trichomonas vaginalis importin beta-1, putative 0.0072 0.0283 0.0811
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0148 0.1118 0.1118
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0148 0.1118 0.1118
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0066 0.0209 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Brugia malayi Importin beta-1 subunit 0.0089 0.0469 0.0778
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Schistosoma mansoni hypothetical protein 0.0164 0.1296 0.1296
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Mycobacterium ulcerans hypothetical protein 0.0148 0.1118 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Toxoplasma gondii HEAT repeat-containing protein 0.0089 0.0469 0.0447
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.2013 0.1843
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Mycobacterium ulcerans esterase/lipase LipP 0.0148 0.1118 0.5
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Echinococcus multilocularis beta LACTamase domain containing family member 0.0148 0.1118 0.0929
Schistosoma mansoni alpha-glucosidase 0.0136 0.0984 0.0984
Trypanosoma brucei Long chain fatty acyl elongase 0.012 0.0807 0.1026
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Trypanosoma cruzi importin beta-1 subunit, putative 0.0072 0.0283 0.0127
Trichomonas vaginalis esterase, putative 0.0148 0.1118 1
Toxoplasma gondii ABC1 family protein 0.0148 0.1118 0.1562
Trypanosoma cruzi 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
Loa Loa (eye worm) hypothetical protein 0.012 0.0807 0.061
Echinococcus multilocularis elongation of very long chain fatty acids 0.012 0.0807 0.061
Brugia malayi GNS1/SUR4 family protein 0.0594 0.6032 1
Schistosoma mansoni importin beta-1 0.0089 0.0469 0.0469
Trichomonas vaginalis penicillin-binding protein, putative 0.0148 0.1118 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.012 0.0807 0.7212
Onchocerca volvulus 0.0091 0.0492 0.4399
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) hypothetical protein 0.0068 0.0238 0.003
Toxoplasma gondii GNS1/SUR4 family protein 0.0594 0.6032 1
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
Schistosoma mansoni hypothetical protein 0.0164 0.1296 0.1296
Schistosoma mansoni fatty acid acyl transferase-related 0.012 0.0807 0.0807
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Loa Loa (eye worm) hypothetical protein 0.01 0.0587 0.0386
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Trypanosoma brucei Fatty acid elongase 0.012 0.0807 0.1026
Trypanosoma brucei importin beta-1 subunit, putative 0.0089 0.0469 0.0447
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0227 0.1992 0.1992
Brugia malayi Fatty acid elongation protein 3 0.0594 0.6032 1
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.012 0.0807 0.1026
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0594 0.6032 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.012 0.0807 0.061
Leishmania major hypothetical protein, conserved 0.0148 0.1118 0.1562
Mycobacterium ulcerans lipase LipD 0.0148 0.1118 0.5
Brugia malayi beta-lactamase 0.0148 0.1118 0.1854
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.0587 0.0974
Brugia malayi hypothetical protein 0.0229 0.2013 0.3338
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Trichomonas vaginalis penicillin-binding protein, putative 0.0148 0.1118 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0227 0.1992 0.1821
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.012 0.0807 0.7212
Onchocerca volvulus 0.0148 0.1118 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0227 0.1992 0.1821
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1227 0.1039
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.012 0.0807 0.1337
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Brugia malayi GNS1/SUR4 family protein 0.012 0.0807 0.1337
Trypanosoma cruzi hypothetical protein, conserved 0.0148 0.1118 0.1562
Onchocerca volvulus 0.012 0.0807 0.7212
Brugia malayi beta-lactamase family protein 0.0148 0.1118 0.1854
Echinococcus granulosus elongation of very long chain fatty acids 0.012 0.0807 0.061
Entamoeba histolytica hypothetical protein 0.0072 0.0283 1
Schistosoma mansoni ran 0.0066 0.0209 0.0209
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0594 0.6032 1
Onchocerca volvulus 0.0148 0.1118 1
Trypanosoma brucei hypothetical protein, conserved 0.0148 0.1118 0.1562
Loa Loa (eye worm) fatty acid elongation protein 3 0.0594 0.6032 0.5947
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
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
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
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0238 0.0395
Echinococcus multilocularis elongation of very long chain fatty acids 0.012 0.0807 0.061
Echinococcus granulosus beta LACTamase domain containing family member 0.0148 0.1118 0.0929
Loa Loa (eye worm) beta-lactamase 0.0148 0.1118 0.0929
Schistosoma mansoni alpha-glucosidase 0.0136 0.0984 0.0984
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0148 0.1118 0.0929
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0594 0.6032 0.5947
Onchocerca volvulus 0.012 0.0807 0.7212
Plasmodium vivax hypothetical protein, conserved 0.0148 0.1118 0.1562
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.012 0.0807 0.1026
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0594 0.6032 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.012 0.0807 0.7212
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0227 0.1992 0.3302
Leishmania major importin beta-1 subunit, putative 0.0072 0.0283 0.0127
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.012 0.0807 0.1026
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0072 0.0283 0.0811
Mycobacterium leprae Probable lipase LipE 0.0148 0.1118 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.0587 0.0386
Loa Loa (eye worm) hypothetical protein 0.0148 0.1118 0.0929
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0227 0.1992 0.1821
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.012 0.0807 0.1026
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.0587 0.0974
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0148 0.1118 0.5
Schistosoma mansoni hypothetical protein 0.0954 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.012 0.0807 0.0807
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Toxoplasma gondii fatty acid elongase 0.012 0.0807 0.1026
Echinococcus multilocularis snurportin 1 0.0954 1 1
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Plasmodium vivax importin-beta 2, putative 0.0089 0.0469 0.0447
Onchocerca volvulus 0.0148 0.1118 1
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Trypanosoma brucei Fatty acid elongase 0.0594 0.6032 1
Echinococcus granulosus geminin 0.0164 0.1296 0.1111
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0594 0.6032 1
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Echinococcus granulosus elongation of very long chain fatty acids 0.012 0.0807 0.061
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Schistosoma mansoni ran 0.0066 0.0209 0.0209
Trichomonas vaginalis D-aminoacylase, putative 0.0148 0.1118 1
Plasmodium falciparum importin beta, putative 0.0089 0.0469 0.0447
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1227 0.1039
Loa Loa (eye worm) fatty acid elongation protein 3 0.012 0.0807 0.061
Trypanosoma cruzi fatty acid elongase, putative 0.0594 0.6032 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0227 0.1992 0.1992
Loa Loa (eye worm) hypothetical protein 0.0229 0.2013 0.1843
Loa Loa (eye worm) hypothetical protein 0.0089 0.0469 0.0266
Mycobacterium ulcerans beta-lactamase 0.0148 0.1118 0.5
Leishmania major fatty acid elongase, putative 0.0594 0.6032 1
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.012 0.0807 0.1026
Trypanosoma cruzi fatty acid elongase, putative 0.012 0.0807 0.1026
Echinococcus multilocularis importin subunit beta 1 0.0089 0.0469 0.0266
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0066 0.0209 0.0347
Leishmania major fatty acid elongase, putative 0.012 0.0807 0.1026
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
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0954 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0089 0.0469 0.0447
Brugia malayi fatty acid elongation protein 3 0.012 0.0807 0.1337
Brugia malayi RNA, U transporter 1 0.0254 0.2285 0.3789

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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