Detailed information for compound 1122032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.879 | Formula: C21H24ClFN2O2
  • H donors: 3 H acceptors: 1 LogP: 3.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(c1N[C@H]2c1ccccc1)F
  • InChi: 1S/C21H24ClFN2O2/c22-14-10-17-20(18(23)11-14)25-19(13-4-2-1-3-5-13)16-7-6-15(27-21(16)17)12-24-8-9-26/h1-5,10-11,15-16,19,21,24-26H,6-9,12H2/t15-,16+,19+,21+/m1/s1
  • InChiKey: CGEBAEQLGLRATL-DFPKUZHUSA-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
Plasmodium berghei kinesin-5, putative 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 knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein 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
Schistosoma japonicum ko:K10398 kinesin family member 11, putative 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
Echinococcus multilocularis kinesin family 1 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
Plasmodium falciparum 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 vivax kinesin-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
Entamoeba histolytica kinesin, putative 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
Cryptosporidium hominis kinesin-like boursin 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
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 0.0049 0.0071 0.5
Echinococcus multilocularis geminin 0.0192 0.1888 0.1888
Echinococcus granulosus kinesin family 1 0.0247 0.2592 1
Schistosoma mansoni hypothetical protein 0.0215 0.2184 0.6776
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0071 0.022
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0084 0.0578
Schistosoma mansoni hypothetical protein 0.0192 0.1888 0.5859
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.1281 0.4942
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.1281 0.1281
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0053 0.0124 0.0851
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.1896 0.7315
Schistosoma mansoni hypothetical protein 0.005 0.0084 0.0261
Loa Loa (eye worm) hypothetical protein 0.0049 0.0071 0.0488
Echinococcus granulosus GPCR family 2 0.005 0.0084 0.0324
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0071 0.022
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0157 0.0605
Echinococcus multilocularis kinesin family 1 0.0247 0.2592 0.2592
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0157 0.0487
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.0731 0.5033
Brugia malayi Latrophilin receptor protein 2 0.005 0.0084 0.0578
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.0751 0.233
Schistosoma mansoni hypothetical protein 0.005 0.0084 0.0261
Schistosoma mansoni hypothetical protein 0.005 0.0084 0.0261
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0157 0.0157
Schistosoma mansoni hypothetical protein 0.0192 0.1888 0.5859
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.0819 0.5639
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0071 0.0071
Schistosoma mansoni hypothetical protein 0.0108 0.0819 0.2542
Loa Loa (eye worm) hypothetical protein 0.0101 0.0731 0.5033
Echinococcus granulosus geminin 0.0192 0.1888 0.7286
Brugia malayi mbt repeat family protein 0.0049 0.0071 0.0488
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0157 0.0605
Brugia malayi mbt repeat family protein 0.0049 0.0071 0.0488
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0084 0.0324
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0158 0.1453 1
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0071 0.022
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0071 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0071 0.0071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0084 0.0084
Trichomonas vaginalis conserved hypothetical protein 0.0043 0 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.0731 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0084 0.0324
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1453 1
Schistosoma mansoni hypothetical protein 0.005 0.0084 0.0261
Loa Loa (eye worm) hypothetical protein 0.0108 0.0819 0.5639
Echinococcus multilocularis protein dispatched 1 0.0049 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0297 0.3223 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0084 0.0578
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0084 0.0084
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0071 0.0274
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.0731 0.2821
Echinococcus multilocularis GPCR, family 2 0.005 0.0084 0.0084
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.0731 0.0731
Echinococcus granulosus expressed conserved protein 0.0095 0.0654 0.2521
Loa Loa (eye worm) MBCTL1 0.0056 0.0157 0.1079
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0084 0.0578
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0071 0.0488
Loa Loa (eye worm) hypothetical protein 0.0056 0.0157 0.1079
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1453 1
Echinococcus multilocularis expressed conserved protein 0.0095 0.0654 0.0654
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1453 1
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0071 0.0274
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0157 0.1079

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay ChEMBL. 20149654
IC50 (functional) = 19 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.