Detailed information for compound 1781903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.705 | Formula: C18H17BrClN3
  • H donors: 2 H acceptors: 1 LogP: 4.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CNCCNc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C18H17BrClN3/c19-14-3-1-13(2-4-14)12-21-9-10-23-17-7-8-22-18-11-15(20)5-6-16(17)18/h1-8,11,21H,9-10,12H2,(H,22,23)
  • InChiKey: DORYTVKHECWWOV-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
Schistosoma mansoni tyrosine kinase 0.0239747 0.254682 0.300397
Schistosoma mansoni tyrosine kinase 0.0242304 0.261182 0.308426
Schistosoma mansoni tyrosine kinase 0.0242304 0.261182 0.308426
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295769 0.397129 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295769 0.397129 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0242304 0.261182 0.261182
Loa Loa (eye worm) TK/EGFR protein kinase 0.0450973 0.79177 1
Brugia malayi Furin-like cysteine rich region family protein 0.0450973 0.79177 1
Echinococcus granulosus kinesin family 1 0.0532865 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0144107 0.0114941 0.0114941
Schistosoma mansoni tyrosine kinase 0.0450973 0.79177 0.963832
Echinococcus multilocularis insulin receptor 0.0144107 0.0114941 0.0114941
Schistosoma mansoni hypothetical protein 0.0462488 0.82105 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0242304 0.261182 0.252592
Echinococcus multilocularis kinesin family 1 0.0532865 1 1
Schistosoma mansoni tyrosine kinase 0.0239747 0.254682 0.300397
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.027494 0.344167 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0242304 0.261182 0.252592
Echinococcus granulosus epidermal growth factor receptor 0.0450973 0.79177 0.789349
Echinococcus multilocularis epidermal growth factor receptor 0.0450973 0.79177 0.79177
Schistosoma mansoni tyrosine kinase 0.0239747 0.254682 0.300397

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.98 nM Antimalarial activity against multi drug resistant Plasmodium falciparum TM91C235 after 72 hrs by MSF assay ChEMBL. 23815186
IC50 (ADMET) = 6583 nM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23815186
Inhibition (binding) = 69 % Inhibition of Clostridium botulinum recombinant BoNT/A light chain at 20 mM by reverse-phase HPLC analysis ChEMBL. 23815186
Ratio IC50 (functional) = 2 Ratio of artemisinin IC50 to compound IC50 against Plasmodium falciparum TM91C235 ChEMBL. 23815186
Ratio IC50 (functional) > 3 Ratio of chloroquine IC50 to compound IC50 against Plasmodium falciparum D6 ChEMBL. 23815186
Ratio IC50 (functional) = 4 Ratio of mefloquine IC50 to compound IC50 against Plasmodium falciparum TM91C235 ChEMBL. 23815186
T1/2 (ADMET) = 60 min Half life in mouse liver microsomes at 10 uM by LC-MS/MS analysis ChEMBL. 23815186

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23815186
Plasmodium falciparum ChEMBL23 23815186

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

No literature references available for this target.

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