Detailed information for compound 1506692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.217 | Formula: C18H13Cl2F2N3O3
  • H donors: 0 H acceptors: 3 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)C(Cn1cnc(c1)[N+](=O)[O-])OCc1cc(F)cc(c1)F
  • InChi: 1S/C18H13Cl2F2N3O3/c19-12-1-2-15(16(20)5-12)17(7-24-8-18(23-10-24)25(26)27)28-9-11-3-13(21)6-14(22)4-11/h1-6,8,10,17H,7,9H2
  • InChiKey: VBBLEJHZYPMDFM-UHFFFAOYSA-N  

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
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0086 0.3668 0.3668
Schistosoma mansoni ephrin receptor 0.0071 0.1906 0.227
Loa Loa (eye worm) hypothetical protein 0.0108 0.6332 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3517 0.5553
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0086 0.3668 0.3668
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Echinococcus granulosus contactin 0.0086 0.3668 0.3668
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0087 0.382 0.6032
Loa Loa (eye worm) hypothetical protein 0.0084 0.3517 0.5553
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Schistosoma mansoni hypothetical protein 0.0068 0.1603 0.1909
Schistosoma mansoni cell adhesion molecule 0.0125 0.8397 1
Loa Loa (eye worm) CAMK protein kinase 0.0068 0.1603 0.2532
Schistosoma mansoni cell adhesion molecule 0.0068 0.1603 0.1909
Schistosoma mansoni cell adhesion molecule 0.0068 0.1603 0.1909
Loa Loa (eye worm) hypothetical protein 0.0068 0.1603 0.2532
Onchocerca volvulus 0.0068 0.1603 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0072 0.2064 0.326
Loa Loa (eye worm) hypothetical protein 0.0108 0.6332 1
Schistosoma mansoni titin 0.0068 0.1603 0.1909
Brugia malayi Immunoglobulin I-set domain containing protein 0.0086 0.3668 0.5792
Loa Loa (eye worm) hypothetical protein 0.0108 0.6332 1
Schistosoma mansoni nephrin 0.0121 0.7936 0.9451
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0068 0.1603 0.2532
Echinococcus multilocularis titin 0.0068 0.1603 0.1603
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0071 0.1914 0.1914
Brugia malayi hypothetical protein 0.0108 0.6332 1
Schistosoma mansoni titin 0.0068 0.1603 0.1909
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0086 0.3668 0.3668
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0072 0.2064 0.2064
Echinococcus granulosus neuroglian 0.0086 0.3668 0.3668
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0086 0.3668 0.5792
Brugia malayi protein unc-22 0.0068 0.1603 0.2532
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Onchocerca volvulus 0.0068 0.1603 1
Echinococcus multilocularis roundabout 2 0.0086 0.3668 0.3668
Schistosoma mansoni nephrin 0.0086 0.3668 0.4368
Echinococcus multilocularis transfer RNA-Phe 0.0068 0.1603 0.1603
Echinococcus multilocularis neuroglian 0.0086 0.3668 0.3668
Loa Loa (eye worm) projectin 0.0068 0.1603 0.2532
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0072 0.2064 0.2064
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.1603 0.1909
Echinococcus granulosus nephrin 0.0068 0.1603 0.1603
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0086 0.3668 0.3668
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0071 0.1906 0.1906
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0068 0.1603 0.2532
Brugia malayi Immunoglobulin I-set domain containing protein 0.0086 0.3668 0.5792
Schistosoma mansoni myosin-binding protein-related 0.0068 0.1603 0.1909
Brugia malayi Immunoglobulin I-set domain containing protein 0.0108 0.6332 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.3668 0.5792
Schistosoma mansoni cell adhesion molecule 0.0086 0.3668 0.4368
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Echinococcus granulosus roundabout 2 0.0086 0.3668 0.3668
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0068 0.1603 0.2532
Onchocerca volvulus 0.0068 0.1603 1
Echinococcus granulosus neuroglian 0.0067 0.1452 0.1452
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0086 0.3668 0.3668
Brugia malayi Fibronectin type III domain containing protein 0.0108 0.6332 1
Schistosoma mansoni neuroglian 0.0086 0.3668 0.4368
Echinococcus multilocularis neuroglian 0.0067 0.1452 0.1452
Loa Loa (eye worm) hypothetical protein 0.0071 0.1914 0.3022
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0068 0.1603 0.1603
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0086 0.3668 0.4368
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0072 0.2064 0.326
Echinococcus granulosus titin 0.0068 0.1603 0.1603
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0086 0.3668 0.5792
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Brugia malayi Immunoglobulin I-set domain containing protein 0.0087 0.382 0.6032
Echinococcus granulosus roundabout 2 0.0086 0.3668 0.3668
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0068 0.1603 0.2532
Brugia malayi Immunoglobulin I-set domain containing protein 0.0086 0.3668 0.5792
Schistosoma mansoni hemicentin 0.0068 0.1603 0.1909
Loa Loa (eye worm) hypothetical protein 0.0068 0.1603 0.2532
Echinococcus granulosus titin 0.0068 0.1603 0.1603
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0071 0.1906 0.1906
Brugia malayi Immunoglobulin I-set domain containing protein 0.0068 0.1603 0.2532
Schistosoma mansoni cell adhesion molecule 0.0086 0.3668 0.4368
Echinococcus multilocularis roundabout 2 0.0086 0.3668 0.3668
Echinococcus granulosus twitchin 0.0067 0.1452 0.1452

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 256 ug ml-1 Antifungal activity against Candida albicans ATCC 90027 after 48 hrs by broth microdilution method ChEMBL. 21277200
MIC (functional) > 256 ug ml-1 Antitubercular activity against multidrug-resistant Mycobacterium tuberculosis H37Rv after 7 days by alamar blue assay ChEMBL. 21277200

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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