Detailed information for compound 66211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.223 | Formula: C16H16Cl2FN3
  • H donors: 1 H acceptors: 0 LogP: 4.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(/C=N/c1c(Cl)cc(cc1Cl)NCc1cccc(c1)F)C
  • InChi: 1S/C16H16Cl2FN3/c1-22(2)10-21-16-14(17)7-13(8-15(16)18)20-9-11-4-3-5-12(19)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+
  • InChiKey: WYBQYLOZJYGOCJ-UFFVCSGVSA-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 alkaline phosphatase 0.0725 0.5365 0.5365
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0725 0.5365 0.5
Treponema pallidum 5'-nucleotidase (ushA) 0.1025 1 0.5
Echinococcus multilocularis alkaline phosphatase 0.0725 0.5365 0.5
Giardia lamblia Hypothetical protein 0.0419 0.0657 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0725 0.5365 0.5
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0725 0.5365 0.5
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.1022 0.9955 0.9955
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0725 0.5365 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.1025 1 1
Echinococcus granulosus alkaline phosphatase 0.0725 0.5365 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 0.0725 0.5365 0.5
Schistosoma mansoni alkaline phosphatase 0.0725 0.5365 0.5365
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0725 0.5365 0.5

Activities

Activity type Activity value Assay description Source Reference
Diuretic activity (ADMET) = 0.59 m equiv Antidiuretic activity was determined in SH rats expressed as K+(potassium)excreted in milli equivalents was reported for a duration of 5 hours after administration of a dose of 100 mg/Kg. ChEMBL. 6502601
Diuretic activity (ADMET) = 1.93 m equiv Antidiuretic activity was determined expressed as Na+(sodium) excreted in milli equivalents was reported for a duration of 5 hours after administration of a dose of 100 mg/Kg ChEMBL. 6502601
Diuretic activity (ADMET) = 25 ml Antidiuretic activity was determined expressed as volume of urine excreted in mL was reported at a dose of 100 mg/Kg ChEMBL. 6502601
HR (functional) = 290 beats min-1 Antihypertensive activity determined as heart rate in SH rats, was reported at a dose of 100 mg/Kg ChEMBL. 6502601
MABP (functional) = 120 mmHg Antihypertensive activity in SH rats, and mean arterial blood pressure was reported at a dose of 100 mg/Kg ChEMBL. 6502601

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.

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