Detailed information for compound 1105529

Basic information

Technical information
  • TDR Targets ID: 1105529
  • Name: (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl) -3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]qui noline
  • MW: 339.446 | Formula: C22H26FNO
  • H donors: 1 H acceptors: 0 LogP: 5.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCCO2)C(C)(C)C
  • InChi: 1S/C22H26FNO/c1-22(2,3)14-10-11-19-17(13-14)21-16(8-6-12-25-21)20(24-19)15-7-4-5-9-18(15)23/h4-5,7,9-11,13,16,20-21,24H,6,8,12H2,1-3H3/t16-,20-,21-/m0/s1
  • InChiKey: LVBHEOKQPKPEQE-NDXORKPFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
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
Echinococcus multilocularis kinesin family 1 0.0247 0.7316 0.7316
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0346 0.0346
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0346 0.0346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.0844
Plasmodium falciparum kinesin-5 0.0032 0.0436 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0844 0.0844
Brugia malayi Pre-SET motif family protein 0.0029 0.0346 0.0582
Schistosoma mansoni hypothetical protein 0.0331 1 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0346 0.793
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.0436 0.0733
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.0436 1
Giardia lamblia Kinesin-5 0.0032 0.0436 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0311 0.0311
Echinococcus multilocularis geminin 0.0331 1 1
Schistosoma mansoni kinesin eg-5 0.0032 0.0436 0.0436
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0346 0.0346
Onchocerca volvulus 0.0233 0.6844 1
Echinococcus granulosus kinesin family 1 0.0247 0.7316 0.7316
Schistosoma mansoni hypothetical protein 0.0215 0.6289 0.6289
Schistosoma mansoni hypothetical protein 0.0331 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0844 0.0844
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0844 0.1421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.5941 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0346 0.0346
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0844 0.1421
Brugia malayi Kinesin motor domain containing protein 0.0032 0.0436 0.0733
Trichomonas vaginalis set domain proteins, putative 0.0233 0.6844 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0346 0.793
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0844 0.0844
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.0844
Plasmodium vivax kinesin-5 0.0032 0.0436 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0029 0.0346 0.0582
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0346 0.0346
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Entamoeba histolytica kinesin, putative 0.0032 0.0436 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0346 0.0346
Brugia malayi Pre-SET motif family protein 0.0204 0.5941 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0346 0.0346
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0844 0.0844

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay ChEMBL. 20149654
IC50 (functional) = 260 nM Antiproliferative activity against human HCT116 cells after 48 hrs by crystal violet staining assay ChEMBL. 20149654

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20149654

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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