Detailed information for compound 1108719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.627 | Formula: C28H30N4O4S
  • H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCN(C(c1nc2ccsc2c(=O)n1Cc1ccccc1)CC)C(=O)C1COc2c(O1)cccc2
  • InChi: 1S/C28H30N4O4S/c1-2-21(31(15-8-14-29)27(33)24-18-35-22-11-6-7-12-23(22)36-24)26-30-20-13-16-37-25(20)28(34)32(26)17-19-9-4-3-5-10-19/h3-7,9-13,16,21,24H,2,8,14-15,17-18,29H2,1H3
  • InChiKey: FXIRPBZAEDIOMO-UHFFFAOYSA-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
Toxoplasma gondii 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
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
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
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
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 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
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
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 hypothetical protein 0.0215 0.236 0.236
Loa Loa (eye worm) beta-lactamase 0.0042 0.0129 0.0421
Schistosoma mansoni hypothetical protein 0.0165 0.1714 0.1714
Mycobacterium ulcerans glutaminase 0.027 0.3065 1
Echinococcus multilocularis geminin 0.0165 0.1714 0.1606
Onchocerca volvulus 0.0042 0.0129 0.5
Mycobacterium leprae Probable lipase LipE 0.0042 0.0129 0.5
Loa Loa (eye worm) glutaminase 0.027 0.3065 1
Echinococcus multilocularis microtubule associated protein 2 0.0808 1 1
Trichomonas vaginalis glutaminase, putative 0.027 0.3065 1
Brugia malayi glutaminase DH11.1 0.027 0.3065 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Schistosoma mansoni microtubule-associated protein tau 0.0808 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0129 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0129 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0791 0.9771 0.9768
Entamoeba histolytica kinesin, putative 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.08 0.0679
Onchocerca volvulus 0.0042 0.0129 0.5
Brugia malayi beta-lactamase family protein 0.0042 0.0129 0.0421
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.08 0.0679
Brugia malayi beta-lactamase family protein 0.0042 0.0129 0.0421
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.08 0.08
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Loa Loa (eye worm) glutaminase 2 0.027 0.3065 1
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0129 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0129 1
Echinococcus granulosus kinesin family 1 0.0247 0.2774 0.268
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.08 0.2609
Toxoplasma gondii ABC1 family protein 0.0042 0.0129 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.08 0.08
Leishmania major hypothetical protein, conserved 0.0042 0.0129 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.3057 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0129 0.0421
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.08 0.0679
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.08 0.0679
Brugia malayi beta-lactamase 0.0042 0.0129 0.0421
Onchocerca volvulus 0.0042 0.0129 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Echinococcus multilocularis kinesin family 1 0.0247 0.2774 0.268
Giardia lamblia Kinesin-5 0.0032 0 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0129 0.0421
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0042 0.0129 0.0421
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0129 0.5
Echinococcus granulosus geminin 0.0165 0.1714 0.1606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.08 0.08
Schistosoma mansoni glutaminase 0.027 0.3065 0.3065
Schistosoma mansoni hypothetical protein 0.0165 0.1714 0.1714
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.08 0.2609
Plasmodium falciparum kinesin-5 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.31 uM Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay ChEMBL. 21899292

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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