Detailed information for compound 2077264

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.393 | Formula: C18H21F3N6O3
  • H donors: 1 H acceptors: 6 LogP: -2.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.O=C1CC2(CN1c1cncnc1)CCN(C2)Cc1nccn1C
  • InChi: 1S/C16H20N6O.C2HF3O2/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13;3-2(4,5)1(6)7/h3,5,7-8,12H,2,4,6,9-11H2,1H3;(H,6,7)
  • InChiKey: BEDFQNLTRKYCTJ-UHFFFAOYSA-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
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.085 0.225 0.225
Schistosoma mansoni Mername-AA248 (C02 family) 0.085 0.225 0.225
Trypanosoma cruzi kinesin, putative 0.0623 0.143 0.143
Trypanosoma cruzi calpain cysteine peptidase, putative 0.085 0.225 0.225
Giardia lamblia Cathepsin B precursor 0.0989 0.2751 0.5
Echinococcus multilocularis calpain A 0.2462 0.8066 0.7504
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.8178
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.225
Entamoeba histolytica protein kinase, putative 0.0623 0.143 1
Giardia lamblia Cathepsin B precursor 0.0989 0.2751 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.8178
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.225
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0989 0.2751 0.2751
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.085 0.225 0.225
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.085 0.225 0.225
Echinococcus granulosus cathepsin b 0.2998 1 1
Trypanosoma brucei calpain-like protein, putative 0.085 0.225 0.8178
Echinococcus multilocularis cathepsin b 0.2998 1 1
Loa Loa (eye worm) cathepsin B 0.0989 0.2751 0.2751
Trypanosoma brucei cysteine peptidase C (CPC) 0.0989 0.2751 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2998 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.8178
Loa Loa (eye worm) hypothetical protein 0.2094 0.674 0.674
Brugia malayi calpain 7 0.085 0.225 0.225
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.2322 0.756 0.756
Loa Loa (eye worm) calpain family protein 1 0.2322 0.756 0.756
Loa Loa (eye worm) hypothetical protein 0.1471 0.4491 0.4491
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.225
Echinococcus multilocularis cathepsin b 0.2998 1 1
Trypanosoma brucei calpain-like protein, putative 0.085 0.225 0.8178
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.085 0.225 0.225
Trypanosoma cruzi kinesin, putative 0.0623 0.143 0.143
Brugia malayi calpain family protein 1 0.2322 0.756 0.756
Trypanosoma brucei calpain-like protein, putative 0.085 0.225 0.8178
Loa Loa (eye worm) calpain 5 0.0623 0.143 0.143
Schistosoma mansoni calpain-7 (C02 family) 0.085 0.225 0.225
Loa Loa (eye worm) calpain 0.085 0.225 0.225
Loa Loa (eye worm) hypothetical protein 0.2322 0.756 0.756
Trypanosoma brucei calpain-like protein, putative 0.085 0.225 0.8178
Schistosoma mansoni calpain (C02 family) 0.085 0.225 0.225
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.2461 0.8062 0.7499
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.2461 0.8062 0.8062
Echinococcus multilocularis calpain family protein 1, d 0.1698 0.5311 0.3949
Trypanosoma brucei antigen, putative 0.085 0.225 0.8178
Schistosoma mansoni calpain-7 (C02 family) 0.085 0.225 0.225
Loa Loa (eye worm) calpain family protein 1 0.1698 0.5311 0.5311
Giardia lamblia Cathepsin B precursor 0.0989 0.2751 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.085 0.225 0.8178
Plasmodium falciparum calpain 0.0227 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1698 0.5311 0.5311
Plasmodium vivax calpain, putative 0.085 0.225 0.5
Trypanosoma brucei kinesin, putative 0.0623 0.143 0.5198
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.2998 1 1
Loa Loa (eye worm) hypothetical protein 0.2998 1 1
Echinococcus granulosus calpain A 0.2462 0.8066 0.7504
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.225
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.2461 0.8062 0.7499
Schistosoma mansoni calpain C (C02 family) 0.085 0.225 0.225
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0989 0.2751 0.2751
Echinococcus granulosus cathepsin b 0.2998 1 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.085 0.225 0.8178
Brugia malayi calpain 5 0.0623 0.143 0.143
Leishmania major kinesin, putative 0.0623 0.143 0.5198
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0989 0.2751 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0989 0.2751 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2998 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.085 0.225 0.225
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.2461 0.8062 0.8062
Entamoeba histolytica calpain large subunit domain III containing protein 0.0623 0.143 1
Toxoplasma gondii cathepsin B 0.0989 0.2751 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.2998 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2998 1 1
Brugia malayi calpain family protein 1 0.2322 0.756 0.756
Onchocerca volvulus 0.1471 0.4491 0.5

Activities

No activities found for this compound.

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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