Detailed information for compound 946251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.632 | Formula: C31H36F3N3O2
  • H donors: 2 H acceptors: 2 LogP: 6.79 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1cc(ccc1C)C(=O)NC(C(=O)NCCN(C)C)Cc1ccc(cc1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C31H36F3N3O2/c1-5-7-24-19-26(13-10-21(24)2)29(38)36-28(30(39)35-16-17-37(3)4)18-22-11-14-23(15-12-22)25-8-6-9-27(20-25)31(32,33)34/h6,8-15,19-20,28H,5,7,16-18H2,1-4H3,(H,35,39)(H,36,38)
  • InChiKey: NITWYWFBQXEHJU-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 C1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans C terminus of kinesin motor domain protein Get druggable targets OG5_126975 All targets in OG5_126975
Candida albicans C terminus of kinesin motor domain protein Get druggable targets OG5_126975 All targets in OG5_126975
Cryptosporidium parvum kinesin-related protein K2 Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma cruzi C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Echinococcus multilocularis kinesin protein KIFC3 Get druggable targets OG5_126975 All targets in OG5_126975
Giardia lamblia Kinesin-14 Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma brucei C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Cryptosporidium hominis kinesin-related protein K2 Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania mexicana C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma cruzi C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Entamoeba histolytica kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Brugia malayi Kinesin-like protein klp-3 Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania infantum C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania braziliensis C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania mexicana C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma brucei C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma brucei C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma brucei gambiense C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania infantum C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania donovani C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Candida albicans N terminus of kinesin motor domain protein Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma brucei gambiense C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania major C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania major C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Trypanosoma congolense C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania donovani C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
Echinococcus multilocularis kinesin family member c Get druggable targets OG5_126975 All targets in OG5_126975
Leishmania braziliensis C-terminal motor kinesin, putative Get druggable targets OG5_126975 All targets in OG5_126975
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase-like protein, putative kinesin family member C1 673 aa 540 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis vesicular acetylcholine transporter 0.1212 0.5956 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.1212 0.5956 0.5956
Echinococcus granulosus vesicular acetylcholine transporter 0.1212 0.5956 0.5
Giardia lamblia Kinesin-14 0.0024 0.0000012297 0.5
Echinococcus multilocularis kinesin protein KIFC3 0.0024 0.0000012297 0.0000020648
Schistosoma mansoni vesicular acetylcholine transporter 0.1212 0.5956 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.2019 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1212 0.5956 0.1827
Leishmania major C-8 sterol isomerase-like protein 0.2019 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2019 1 1
Loa Loa (eye worm) hypothetical protein 0.2019 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1212 0.5956 0.5
Entamoeba histolytica kinesin, putative 0.0024 0.0000012297 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.25 uM Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay ChEMBL. 25458601

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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