Detailed information for compound 521137

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.663 | Formula: C19H11Cl3N2
  • H donors: 0 H acceptors: 2 LogP: 6.11 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC(c1nc2ccccc2c(n1)c1ccc2c(c1)cccc2)(Cl)Cl
  • InChi: 1S/C19H11Cl3N2/c20-19(21,22)18-23-16-8-4-3-7-15(16)17(24-18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
  • InChiKey: BXKMKUMZNBYLMF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis neuroglian 0.00118582 0.0661709 0.0661709
Echinococcus granulosus roundabout 2 0.00166795 0.392183 0.392183
Loa Loa (eye worm) hypothetical protein 0.00198684 0.607817 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.00166795 0.392183 0.486598
Loa Loa (eye worm) hypothetical protein 0.00119192 0.0702931 0.115649
Schistosoma mansoni cell adhesion molecule 0.00137491 0.19403 0.240742
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Schistosoma mansoni nephrin 0.00166795 0.392183 0.486598
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.00166795 0.392183 0.392183
Schistosoma mansoni myosin-binding protein-related 0.00137491 0.19403 0.240742
Brugia malayi Immunoglobulin I-set domain containing protein 0.00166795 0.392183 0.645233
Schistosoma mansoni cell adhesion molecule 0.00227988 0.805969 1
Echinococcus granulosus titin 0.00137491 0.19403 0.19403
Schistosoma mansoni serine/threonine protein kinase 0.00137491 0.19403 0.240742
Brugia malayi Immunoglobulin I-set domain containing protein 0.001381 0.198153 0.326007
Schistosoma mansoni cell adhesion molecule 0.00166795 0.392183 0.486598
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00166795 0.392183 0.645233
Onchocerca volvulus 0.00137491 0.19403 1
Loa Loa (eye worm) hypothetical protein 0.00147886 0.264324 0.434874
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Schistosoma mansoni cell adhesion molecule 0.00166795 0.392183 0.486598
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00119192 0.0702931 0.0702931
Echinococcus granulosus contactin 0.00166795 0.392183 0.392183
Onchocerca volvulus 0.00137491 0.19403 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.001381 0.198153 0.326007
Schistosoma mansoni titin 0.00137491 0.19403 0.240742
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.00137491 0.19403 0.19403
Loa Loa (eye worm) CAMK protein kinase 0.00137491 0.19403 0.319225
Brugia malayi Immunoglobulin I-set domain containing protein 0.00166795 0.392183 0.645233
Onchocerca volvulus 0.00137491 0.19403 1
Echinococcus granulosus roundabout 2 0.00166795 0.392183 0.392183
Brugia malayi hypothetical protein 0.00198684 0.607817 1
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.00108796 0 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00137491 0.19403 0.319225
Schistosoma mansoni cell adhesion molecule 0.00137491 0.19403 0.240742
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.00166795 0.392183 0.392183
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.00140785 0.216309 0.216309
Brugia malayi Immunoglobulin I-set domain containing protein 0.00166795 0.392183 0.645233
Schistosoma mansoni titin 0.00137491 0.19403 0.240742
Echinococcus granulosus insulin growth factor 1 receptor beta 0.00140785 0.216309 0.216309
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Brugia malayi protein unc-22 0.00137491 0.19403 0.319225
Echinococcus granulosus roundabout 2 0.00256682 1 1
Loa Loa (eye worm) hypothetical protein 0.00198684 0.607817 1
Echinococcus granulosus neuroglian 0.00118582 0.0661709 0.0661709
Echinococcus multilocularis roundabout 2 0.00166795 0.392183 0.392183
Loa Loa (eye worm) hypothetical protein 0.00147886 0.264324 0.434874
Loa Loa (eye worm) projectin 0.00137491 0.19403 0.319225
Schistosoma mansoni nephrin 0.00227378 0.801847 0.994885
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00137491 0.19403 0.319225
Schistosoma mansoni hemicentin 0.00137491 0.19403 0.240742
Loa Loa (eye worm) hypothetical protein 0.00137491 0.19403 0.319225
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Echinococcus multilocularis roundabout 2 0.00256682 1 1
Echinococcus granulosus nephrin 0.00137491 0.19403 0.19403
Echinococcus multilocularis transfer RNA-Phe 0.00137491 0.19403 0.19403
Brugia malayi Immunoglobulin I-set domain containing protein 0.00198684 0.607817 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.00166795 0.392183 0.392183
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00151181 0.286602 0.471527
Loa Loa (eye worm) hypothetical protein 0.00137491 0.19403 0.319225
Leishmania major hypothetical protein, conserved 0.00108796 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.00166795 0.392183 0.392183
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Brugia malayi Immunoglobulin I-set domain containing protein 0.00151181 0.286602 0.471527
Brugia malayi Fibronectin type III domain containing protein 0.00198684 0.607817 1
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.00108796 0 0.5
Echinococcus granulosus Down syndrome cell adhesion molecule 0.001381 0.198153 0.198153
Trypanosoma cruzi hypothetical protein, conserved 0.00108796 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00166795 0.392183 0.645233
Schistosoma mansoni hypothetical protein 0.00137491 0.19403 0.240742
Echinococcus multilocularis contactin neuroglian septate junction protein 0.00166795 0.392183 0.392183
Brugia malayi Immunoglobulin I-set domain containing protein 0.00137491 0.19403 0.319225
Schistosoma mansoni neuroglian 0.00166795 0.392183 0.486598
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.00166795 0.392183 0.645233
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00137491 0.19403 0.319225
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.00137491 0.19403 0.319225
Echinococcus multilocularis titin 0.00137491 0.19403 0.19403
Echinococcus multilocularis roundabout 2 0.00166795 0.392183 0.392183
Echinococcus granulosus neuroglian 0.00166795 0.392183 0.392183
Echinococcus multilocularis neuroglian 0.00166795 0.392183 0.392183
Schistosoma mansoni ephrin receptor 0.00140785 0.216309 0.268384
Echinococcus granulosus twitchin 0.00118582 0.0661709 0.0661709
Echinococcus granulosus titin 0.00137491 0.19403 0.19403
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.001381 0.198153 0.198153
Loa Loa (eye worm) hypothetical protein 0.00198684 0.607817 1
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.00108796 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.1 uM Antiplasmodial activity against chloroquinone-resistant Plasmodium falciparum W2 ChEMBL. 17981462
IC50 (functional) = 8.1 uM Antiplasmodial activity against chloroquinone-resistant Plasmodium falciparum W2 ChEMBL. 17981462
IC50 (functional) = 23.3 uM Antiplasmodial activity against chloroquinone-sensitive Plasmodium falciparum 3D7 ChEMBL. 17981462
IC50 (functional) = 23.3 uM Antiplasmodial activity against chloroquinone-sensitive Plasmodium falciparum 3D7 ChEMBL. 17981462
IC50 (ADMET) > 125 uM Cytotoxicity against human HepG2 cells by MTT assay ChEMBL. 17981462
IC50 (ADMET) > 125 uM Cytotoxicity against human HepG2 cells by MTT assay ChEMBL. 17981462
IC50 (ADMET) > 500 uM Cytotoxicity against human THP1 cells by MTT assay ChEMBL. 17981462
IC50 (ADMET) > 500 uM Cytotoxicity against human THP1 cells by MTT assay ChEMBL. 17981462
LC50 (ADMET) > 500 uM Cytotoxicity against human THP1 cells by MTT assay ChEMBL. 17981462
LC50 (ADMET) > 500 uM Cytotoxicity against human THP1 cells by MTT assay ChEMBL. 17981462
Ratio IC50 (functional) > 15.4 Selectivity index, ratio of IC50 for human HepG2 cells to IC50 for Plasmodium falciparum W2 ChEMBL. 17981462
Ratio IC50 (functional) > 61.7 Selectivity index, ratio of IC50 for human THP1 cells to IC50 for Plasmodium falciparum W2 ChEMBL. 17981462

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17981462

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.