Detailed information for compound 1140967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 238.301 | Formula: C13H19FN2O
  • H donors: 2 H acceptors: 1 LogP: 2.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@H](C(=O)NCCc1cccc(c1)F)N)C
  • InChi: 1S/C13H19FN2O/c1-9(2)12(15)13(17)16-7-6-10-4-3-5-11(14)8-10/h3-5,8-9,12H,6-7,15H2,1-2H3,(H,16,17)/t12-/m1/s1
  • InChiKey: DEBXDDIDSJYJAZ-GFCCVEGCSA-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 jumonji domain containing protein 0.009 0.2292 0.254
Loa Loa (eye worm) hypothetical protein 0.0136 0.4521 0.4836
Echinococcus multilocularis chromobox protein 1 0.0075 0.1616 0.2133
Brugia malayi jmjC domain containing protein 0.0048 0.0305 0.0276
Schistosoma mansoni chromobox protein 0.0075 0.1616 0.1676
Echinococcus multilocularis peregrin 0.0042 0.0032 0.0042
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0734 0.0547
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0184 0.0969
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0199 0.7554 0.9967
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0075 0.1612 0.2126
Schistosoma mansoni methyl-cpg binding protein mbd 0.0057 0.0734 0.0547
Loa Loa (eye worm) PHD-finger family protein 0.0069 0.1306 0.1374
Schistosoma mansoni bromodomain containing protein 0.0211 0.8126 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.4142 0.4429
Brugia malayi Heterochromatin protein 1 0.0075 0.1616 0.1591
Echinococcus multilocularis chromobox protein 1 0.0075 0.1616 0.2133
Schistosoma mansoni hypothetical protein 0.02 0.7579 0.93
Echinococcus granulosus jumonji domain containing protein 0.0048 0.0298 0.0353
Loa Loa (eye worm) bromodomain containing protein 0.0059 0.0832 0.0863
Echinococcus granulosus chromobox protein 1 0.0075 0.1616 0.2099
Echinococcus granulosus zinc finger protein 0.0065 0.1137 0.1464
Echinococcus multilocularis geminin 0.02 0.7579 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0057 0.0734 0.0547
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0113 0.3401 0.4463
Echinococcus granulosus methyl CpG binding domain protein 2 0.0057 0.0734 0.093
Trypanosoma brucei ISWI complex protein 0.0051 0.0453 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.012 0.3753 0.4951
Trypanosoma cruzi ISWI complex protein 0.0051 0.0453 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0048 0.0305 0.0297
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0184 0.0969
Schistosoma mansoni hypothetical protein 0.0051 0.0453 0.0189
Schistosoma mansoni hypothetical protein 0.02 0.7579 0.93
Loa Loa (eye worm) hypothetical protein 0.0236 0.9316 1
Trichomonas vaginalis chromobox protein, putative 0.0075 0.1616 1
Schistosoma mansoni zinc finger protein 0.0051 0.0453 0.0189
Schistosoma mansoni zinc finger protein 0.0065 0.1137 0.1063
Trypanosoma cruzi ISWI complex protein 0.0051 0.0453 0.5
Brugia malayi Bromodomain containing protein 0.0042 0.0032 0.0002
Echinococcus multilocularis zinc finger protein 0.0065 0.1137 0.15
Schistosoma mansoni hypothetical protein 0.0069 0.1306 0.1279
Schistosoma mansoni chromobox protein 0.0075 0.1616 0.1676
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.012 0.3753 0.493
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0057 0.0734 0.0968
Leishmania major hypothetical protein, conserved 0.0051 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0734 0.0758
Loa Loa (eye worm) hypothetical protein 0.0143 0.4826 0.5165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0734 0.0547
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0113 0.3401 0.4487
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0734 0.0968
Brugia malayi Bromodomain containing protein 0.0128 0.4131 0.4113
Brugia malayi PHD-finger family protein 0.0083 0.199 0.1966
Echinococcus granulosus chromobox protein 1 0.0075 0.1616 0.2099
Echinococcus granulosus geminin 0.02 0.7579 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0075 0.1612 0.2093
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0734 0.093
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0184 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0199 0.7554 0.9966
Loa Loa (eye worm) hypothetical protein 0.0059 0.083 0.0862
Brugia malayi jmjC domain containing protein 0.0113 0.3401 0.3381
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.0298 0.0394
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0075 0.1612 0.167
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.1616 0.1708
Echinococcus granulosus lysine specific demethylase 5A 0.0048 0.0305 0.0362
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.1407 0.1483
Trichomonas vaginalis chromobox protein, putative 0.0075 0.1616 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 20 mg kg-1 Anticonvulsant activity in ip dosed albino CF1 mouse assessed as protection against maximal electroshock-induced seizures in presence of 50 miliamperes of electric current ChEMBL. 21861466
TD50 (ADMET) = 67 mg kg-1 Neurotoxicity in ip dosed albino CF1 mouse assessed as minimal motor coordination impairment by rotarod test ChEMBL. 21861466
Time (functional) = 0.25 hr Anticonvulsant activity in ip dosed albino CF1 mouse assessed as time of peak effect by maximal electroshock seizures test in presence of 50 miliamperes of electric current ChEMBL. 21861466
Time (ADMET) = 0.25 hr Neurotoxicity in ip dosed albino CF1 mouse assessed as time of peak effect by rotarod test ChEMBL. 21861466

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

No literature references available for this target.

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