Detailed information for compound 1811546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 169.608 | Formula: C8H8ClNO
  • H donors: 0 H acceptors: 1 LogP: 0.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)N(CC#C)CC#C
  • InChi: 1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2
  • InChiKey: WVECKRTXZJBQIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Arabidopsis thaliana 3-ketoacyl-CoA synthase 18 Starlite/ChEMBL References
Arabidopsis thaliana 3-ketoacyl-CoA synthase 20 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Fatty acid elongase 1 Get druggable targets OG5_130146 All targets in OG5_130146
Entamoeba histolytica fatty acid elongase, putative Get druggable targets OG5_130146 All targets in OG5_130146
Entamoeba histolytica fatty acid elongase, putative Get druggable targets OG5_130146 All targets in OG5_130146
Entamoeba histolytica fatty acid elongase, putative Get druggable targets OG5_130146 All targets in OG5_130146
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 granulosus roundabout 2 0.0017 0.01 0.0173
Schistosoma mansoni tyrosine kinase 0.0169 0.5819 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.01 0.3216 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.01 0.3216 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.016 0.5485 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.01 0.017
Schistosoma mansoni tyrosine kinase 0.0055 0.1529 0.2627
Echinococcus multilocularis epidermal growth factor receptor 0.0169 0.5819 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.01 0.3216 0.5
Echinococcus granulosus insulin receptor 0.0055 0.1529 0.2627
Echinococcus multilocularis 0.0052 0.143 0.2325
Echinococcus multilocularis epidermal growth factor receptor 0.0091 0.2902 0.4899
Giardia lamblia Fatty acid elongase 1 0.0181 0.6263 0.5
Echinococcus multilocularis insulin receptor 0.0055 0.1529 0.2498
Echinococcus granulosus epidermal growth factor receptor 0.0169 0.5819 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0171 0.5906 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.01 0.3216 0.5
Entamoeba histolytica fatty acid elongase, putative 0.028 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0169 0.5819 0.9801
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.01 0.3216 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0091 0.2902 0.4987
Chlamydia trachomatis oxoacyl-ACP synthase III 0.01 0.3216 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0055 0.1529 0.2589
Schistosoma mansoni tyrosine kinase 0.0089 0.283 0.4864
Entamoeba histolytica fatty acid elongase, putative 0.028 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0055 0.1529 0.2627
Loa Loa (eye worm) hypothetical protein 0.0017 0.01 0.017
Loa Loa (eye worm) TK/EGFR protein kinase 0.0169 0.5819 0.9853
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0055 0.1529 0.2498
Schistosoma mansoni tyrosine kinase 0.0091 0.2902 0.4987
Entamoeba histolytica fatty acid elongase, putative 0.0146 0.495 0.4253
Schistosoma mansoni tyrosine kinase 0.0091 0.2902 0.4987
Entamoeba histolytica fatty acid elongase, putative 0.0146 0.495 0.4253
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0091 0.2902 0.4987
Schistosoma mansoni tyrosine kinase 0.0089 0.283 0.4864
Schistosoma mansoni tyrosine kinase 0.0055 0.1529 0.2627
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.01 0.3216 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0171 0.5906 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.01 0.3216 0.5
Schistosoma mansoni tyrosine kinase 0.0089 0.283 0.4864

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Growth inhibition of Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr ChEMBL. 15277688
Activity (functional) Herbicidal activity against Arabidopsis thaliana assessed as apperance of fiddle head phenotype ChEMBL. 15277688
IC50 (binding) = 5.7 Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
IC50 (binding) = 7.1 Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged CER60 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged KCS1 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged KCS2 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged At1g04220 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688
Inhibition (binding) Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis ChEMBL. 15277688

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.

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