Detailed information for compound 69273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.416 | Formula: C21H21FN4O
  • H donors: 1 H acceptors: 3 LogP: 3.86 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1cc2nc(/C=C/c3ccccc3)nc(c2cc1F)O
  • InChi: 1S/C21H21FN4O/c1-25-9-11-26(12-10-25)19-14-18-16(13-17(19)22)21(27)24-20(23-18)8-7-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,23,24,27)/b8-7+
  • InChiKey: BKFPIFSTEMFXHG-BQYQJAHWSA-N  


Substructure search Similarity search

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 ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1357 0.3363 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0418 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0022 0.0022
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.0022 0.0018
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1357 0.3363 0.3363
Onchocerca volvulus 0.036 0.0565 0.1626
Loa Loa (eye worm) hypothetical protein 0.0167 0.0022 0.0022
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Trypanosoma cruzi hypothetical protein, conserved 0.0418 0.0728 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.1357 0.3363 0.3348
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1357 0.3363 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0938 0.2189 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0418 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.031 0.0423 0.0423
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Onchocerca volvulus 0.0169 0.0029 0.002
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.0022 0.0018
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1357 0.3363 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Loa Loa (eye worm) hypothetical protein 0.0167 0.0022 0.0022
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1357 0.3363 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.372 1 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.036 0.0565 0.0544
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.372 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1357 0.3363 0.5
Onchocerca volvulus 0.1357 0.3363 1
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0161 0.0005 0.0005
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.372 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1357 0.3363 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1357 0.3363 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1357 0.3363 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1357 0.3363 1
Leishmania major hypothetical protein, conserved 0.0418 0.0728 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Loa Loa (eye worm) protein-tyrosine phosphatase 0.372 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.0022 0.0018
Brugia malayi Protein-tyrosine phosphatase 0.032 0.0451 0.043
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1357 0.3363 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0167 0.0022 0.0018
Schistosoma mansoni hypothetical protein 0.036 0.0565 0.0561
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.036 0.0565 0.0565
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0167 0.0022 0.0018

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2 ug ml-1 In vitro inhibition of L1210 murine leukemia cells by using MTT assay in cell culture ChEMBL. 2088342
IC50 (functional) = 0.2 ug ml-1 In vitro inhibition of L1210 murine leukemia cells by using MTT assay in cell culture ChEMBL. 2088342
IC50 (functional) > 40 uM Inhibition of tubulin polymerization ChEMBL. 2088342
IC50 (functional) > 40 uM Inhibition of tubulin polymerization ChEMBL. 2088342
T/C (functional) = 100 % In vivo inhibition of L1210 murine leukemia cells by using MTT assay in cell culture at a dose of 50 mg/kg ChEMBL. 2088342
T/C (functional) = 100 % In vivo inhibition of L1210 murine leukemia cells by using MTT assay in cell culture at a dose of 50 mg/kg ChEMBL. 2088342

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2088342

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

No external resources registered 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.