Detailed information for compound 1506685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.816 | Formula: C18H20ClFN2
  • H donors: 1 H acceptors: 1 LogP: 4.37 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1=CC2CC(C1)c1c(C2)nc2c(c1N)c(F)ccc2.Cl
  • InChi: 1S/C18H19FN2.ClH/c1-2-10-6-11-8-12(7-10)16-15(9-11)21-14-5-3-4-13(19)17(14)18(16)20;/h3-6,11-12H,2,7-9H2,1H3,(H2,20,21);1H
  • InChiKey: GGBDEYIGMMWGEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 titin 0.00676633 0.112833 0.129677
Brugia malayi Immunoglobulin I-set domain containing protein 0.0103734 0.460765 0.459451
Echinococcus granulosus contactin 0.0103734 0.460765 0.392183
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Loa Loa (eye worm) hypothetical protein 0.00855091 0.284971 0.227311
Echinococcus multilocularis roundabout 2 0.0103734 0.460765 0.392183
Trichomonas vaginalis rotamase, putative 0.0146172 0.870111 1
Schistosoma mansoni protein tyrosine phosphatase 0.00676633 0.112833 0.129677
Echinococcus granulosus titin 0.00855091 0.284971 0.19403
Loa Loa (eye worm) hypothetical protein 0.00855091 0.284971 0.227311
Echinococcus granulosus roundabout 2 0.0103734 0.460765 0.392183
Schistosoma mansoni receptor protein tyrosine phosphatase 0.00676633 0.112833 0.129677
Loa Loa (eye worm) hypothetical protein 0.0123567 0.652068 0.71207
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0144625 0.855192 1
Schistosoma mansoni factor for adipocyte differentiation 0.00676633 0.112833 0.129677
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0103734 0.460765 0.459451
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00858882 0.288628 0.23214
Echinococcus granulosus Down syndrome cell adhesion molecule 0.00858882 0.288628 0.198153
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00855091 0.284971 0.227311
Schistosoma mansoni hypothetical protein 0.00676633 0.112833 0.129677
Brugia malayi hypothetical protein 0.0123567 0.652068 0.71207
Brugia malayi Immunoglobulin I-set domain containing protein 0.0123567 0.652068 0.71207
Schistosoma mansoni hypothetical protein 0.00855091 0.284971 0.327511
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00855091 0.284971 0.227311
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0144625 0.855192 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.00875581 0.304736 0.216309
Loa Loa (eye worm) hypothetical protein 0.00741284 0.175195 0.0823499
Loa Loa (eye worm) hypothetical protein 0.0103734 0.460765 0.459451
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.00676633 0.112833 0.129677
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Brugia malayi Immunoglobulin I-set domain containing protein 0.0103734 0.460765 0.459451
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0146172 0.870111 1
Schistosoma mansoni titin 0.00855091 0.284971 0.327511
Echinococcus granulosus roundabout 2 0.0103734 0.460765 0.392183
Loa Loa (eye worm) hypothetical protein 0.00919742 0.347333 0.309661
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00940233 0.367097 0.335761
Loa Loa (eye worm) hypothetical protein 0.0123567 0.652068 0.71207
Brugia malayi protein unc-22 0.00855091 0.284971 0.227311
Echinococcus granulosus roundabout 2 0.0159637 1 1
Echinococcus granulosus expressed protein 0.0146172 0.870111 0.853591
Schistosoma mansoni cell adhesion molecule 0.00855091 0.284971 0.327511
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.00676633 0.112833 0.129677
Schistosoma mansoni titin 0.00855091 0.284971 0.327511
Brugia malayi Immunoglobulin I-set domain containing protein 0.0103734 0.460765 0.459451
Schistosoma mansoni rotamase 0.0146172 0.870111 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Brugia malayi Immunoglobulin I-set domain containing protein 0.00940233 0.367097 0.335761
Onchocerca volvulus 0.00855091 0.284971 1
Echinococcus multilocularis roundabout 2 0.0159637 1 1
Schistosoma mansoni hemicentin 0.00855091 0.284971 0.327511
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Toxoplasma gondii peptidylprolyl isomerase 0.0144625 0.855192 0.5
Schistosoma mansoni ephrin receptor 0.00875581 0.304736 0.350226
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0103734 0.460765 0.529548
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0144625 0.855192 1
Echinococcus multilocularis roundabout 2 0.0103734 0.460765 0.392183
Brugia malayi Fibronectin type III domain containing protein 0.0123567 0.652068 0.71207
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.00676633 0.112833 0.129677
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00855091 0.284971 0.227311
Echinococcus granulosus titin 0.00855091 0.284971 0.19403
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0103734 0.460765 0.459451
Schistosoma mansoni factor for adipocyte differentiation 0.00676633 0.112833 0.129677
Schistosoma mansoni factor for adipocyte differentiation 0.00676633 0.112833 0.129677
Loa Loa (eye worm) CAMK protein kinase 0.00855091 0.284971 0.227311
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0103734 0.460765 0.392183
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0144625 0.855192 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Schistosoma mansoni nephrin 0.0103734 0.460765 0.529548
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0103734 0.460765 0.392183
Brugia malayi Immunoglobulin I-set domain containing protein 0.00858882 0.288628 0.23214
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00855091 0.284971 0.227311
Onchocerca volvulus 0.00855091 0.284971 1
Schistosoma mansoni tripartite motif protein trim9 0.00676633 0.112833 0.129677
Schistosoma mansoni hypothetical protein 0.00676633 0.112833 0.129677
Echinococcus multilocularis neuroglian 0.0103734 0.460765 0.392183
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0103734 0.460765 0.392183
Echinococcus granulosus insulin growth factor 1 receptor beta 0.00875581 0.304736 0.216309
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.00855091 0.284971 0.19403
Echinococcus granulosus twitchin 0.00737493 0.171538 0.0661709
Echinococcus granulosus nephrin 0.00855091 0.284971 0.19403
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.00858882 0.288628 0.198153
Echinococcus multilocularis expressed protein 0.0146172 0.870111 0.853591
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00741284 0.175195 0.0702931
Schistosoma mansoni nephrin 0.0141413 0.824206 0.947242
Echinococcus multilocularis transfer RNA-Phe 0.00855091 0.284971 0.19403
Loa Loa (eye worm) projectin 0.00855091 0.284971 0.227311
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0144625 0.855192 1
Echinococcus granulosus neuroglian 0.00737493 0.171538 0.0661709
Echinococcus multilocularis titin 0.00855091 0.284971 0.19403
Loa Loa (eye worm) hypothetical protein 0.0123567 0.652068 0.71207
Trichomonas vaginalis conserved hypothetical protein 0.0146172 0.870111 1
Schistosoma mansoni cell adhesion molecule 0.0103734 0.460765 0.529548
Schistosoma mansoni cell adhesion molecule 0.00855091 0.284971 0.327511
Onchocerca volvulus 0.00855091 0.284971 1
Echinococcus granulosus neuroglian 0.0103734 0.460765 0.392183
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0103734 0.460765 0.392183
Schistosoma mansoni cell adhesion molecule 0.0103734 0.460765 0.529548
Schistosoma mansoni serine/threonine protein kinase 0.00855091 0.284971 0.327511
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0103734 0.460765 0.392183
Loa Loa (eye worm) hypothetical protein 0.00919742 0.347333 0.309661
Schistosoma mansoni myosin-binding protein-related 0.00855091 0.284971 0.327511
Schistosoma mansoni cell adhesion molecule 0.0141792 0.827863 0.951445
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0146172 0.870111 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311
Schistosoma mansoni neuroglian 0.0103734 0.460765 0.529548
Echinococcus multilocularis neuroglian 0.00737493 0.171538 0.0661709
Brugia malayi Immunoglobulin I-set domain containing protein 0.00855091 0.284971 0.227311

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.96 uM Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 48 hrs ChEMBL. 21315611
IC90 (functional) = 9.5 uM Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 48 hrs ChEMBL. 21315611

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 21315611
Trypanosoma brucei ChEMBL23 21315611

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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