Detailed information for compound 2077750

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.372 | Formula: C19H18F3N5O5
  • H donors: 1 H acceptors: 6 LogP: 1.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.Cc1ccoc1C(=O)N1CCn2c(C1)c(COc1cccnc1)nn2
  • InChi: 1S/C17H17N5O3.C2HF3O2/c1-12-4-8-24-16(12)17(23)21-6-7-22-15(10-21)14(19-20-22)11-25-13-3-2-5-18-9-13;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10-11H2,1H3;(H,6,7)
  • InChiKey: ONAOWYHQOVWRMZ-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 cysteine peptidase, putative 0.0077 0.0299 0.0299
Mycobacterium tuberculosis Conserved hypothetical protein 0.0121 0.0857 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0832 1 1
Mycobacterium tuberculosis Long conserved protein 0.0121 0.0857 0.5
Echinococcus granulosus cathepsin b 0.0832 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0832 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0215 0.2063 0.1887
Giardia lamblia Cathepsin B precursor 0.0275 0.2833 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.0217 0.0217
Mycobacterium tuberculosis Conserved protein 0.0121 0.0857 0.5
Giardia lamblia Cathepsin B precursor 0.0275 0.2833 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0077 0.0299 0.0299
Echinococcus granulosus cathepsin b 0.0832 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0205 0.1943 0.1943
Echinococcus granulosus Transglutaminase 0.0121 0.0857 0.0654
Echinococcus granulosus calpain 7 C02 family 0.0077 0.0299 0.0084
Echinococcus granulosus calpain 0.0077 0.0299 0.0084
Schistosoma mansoni dopamine-beta-monooxygenase 0.0133 0.1009 0.081
Brugia malayi calpain family protein 1 0.0205 0.1943 0.1943
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0832 1 1
Echinococcus multilocularis hypothetical protein 0.0077 0.0299 0.0084
Schistosoma mansoni peptidylglycine monooxygenase 0.0133 0.1009 0.081
Brugia malayi TAR-binding protein 0.0071 0.0217 0.0217
Echinococcus multilocularis cathepsin b 0.0832 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0205 0.1943 0.1764
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.025 0.2515 0.2349
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0077 0.0299 0.1057
Echinococcus multilocularis calpain A 0.0215 0.2063 0.1887
Schistosoma mansoni calpain-7 (C02 family) 0.0077 0.0299 0.0084
Mycobacterium ulcerans hypothetical protein 0.0121 0.0857 0.5
Schistosoma mansoni calpain (C02 family) 0.0077 0.0299 0.0084
Mycobacterium ulcerans transglutaminase family protein 0.0121 0.0857 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.0299
Loa Loa (eye worm) calpain family protein 1 0.0151 0.1247 0.1247
Trypanosoma brucei calpain-like protein, putative 0.0077 0.0299 0.1057
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0077 0.0299 0.0299
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0275 0.2833 0.2833
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.1057
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0217 0.0217
Echinococcus multilocularis calpain 7 (C02 family) 0.0077 0.0299 0.0084
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0275 0.2833 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0215 0.2063 0.1887
Loa Loa (eye worm) hypothetical protein 0.0832 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0854 0.0854
Brugia malayi calpain 7 0.0077 0.0299 0.0299
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.025 0.2515 0.2515
Trypanosoma brucei calpain-like protein, putative 0.0077 0.0299 0.1057
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0832 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0121 0.0857 0.5
Loa Loa (eye worm) cathepsin B 0.0275 0.2833 0.2833
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.1057
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.1057
Brugia malayi Thioredoxin family protein 0.0121 0.0857 0.0857
Onchocerca volvulus 0.0128 0.0948 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0217 0.0217
Echinococcus granulosus calpain A 0.0215 0.2063 0.1887
Echinococcus multilocularis calpain 0.0077 0.0299 0.0084
Schistosoma mansoni Mername-AA248 (C02 family) 0.0077 0.0299 0.0084
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0832 1 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.0054 0 0.5
Echinococcus multilocularis Transglutaminase 0.0121 0.0857 0.0654
Echinococcus multilocularis calpain family protein 1, d 0.0151 0.1247 0.1053
Echinococcus granulosus calpain 5 0.0077 0.0299 0.0084
Schistosoma mansoni hypothetical protein 0.0121 0.0857 0.0654
Mycobacterium ulcerans hypothetical protein 0.0121 0.0857 0.5
Toxoplasma gondii cathepsin B 0.0275 0.2833 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0121 0.0857 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0133 0.1009 0.1009
Giardia lamblia Cathepsin B precursor 0.0275 0.2833 1
Schistosoma mansoni calpain-7 (C02 family) 0.0077 0.0299 0.0084
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0483 0.5515 0.5515
Loa Loa (eye worm) hypothetical protein 0.0128 0.0948 0.0948
Schistosoma mansoni peptidyl-glycine monooxygenase 0.025 0.2515 0.2349
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0217 0.0217
Mycobacterium leprae Conserved hypothetical protein 0.0121 0.0857 0.5
Trypanosoma brucei calpain-like protein, putative 0.0077 0.0299 0.1057
Trypanosoma brucei cysteine peptidase C (CPC) 0.0275 0.2833 1
Loa Loa (eye worm) hypothetical protein 0.025 0.2515 0.2515
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0275 0.2833 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.1247 0.1247
Loa Loa (eye worm) hypothetical protein 0.0182 0.1644 0.1644
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0854 0.0854
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0077 0.0299 0.0299
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0077 0.0299 0.0299
Loa Loa (eye worm) calpain family protein 1 0.0205 0.1943 0.1943
Echinococcus multilocularis cathepsin b 0.0832 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0067 0.0169 0.0169
Brugia malayi MH2 domain containing protein 0.0121 0.0854 0.0854
Trypanosoma brucei antigen, putative 0.0077 0.0299 0.1057
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0215 0.2063 0.1887
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0065 0.0144 0.0144
Mycobacterium tuberculosis Hypothetical protein 0.0121 0.0857 0.5
Echinococcus multilocularis calpain 5 0.0077 0.0299 0.0084
Loa Loa (eye worm) calpain 0.0077 0.0299 0.0299
Schistosoma mansoni calpain C (C02 family) 0.0077 0.0299 0.0084
Loa Loa (eye worm) hypothetical protein 0.0133 0.1009 0.1009
Echinococcus granulosus calpain A 0.0077 0.0299 0.0084
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.1057
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0275 0.2833 0.2674
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.025 0.2515 0.2349
Plasmodium vivax calpain, putative 0.0077 0.0299 0.5
Entamoeba histolytica protein kinase, putative 0.0054 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0215 0.2063 0.1887
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.0299
Brugia malayi calpain family protein 1 0.0205 0.1943 0.1943
Mycobacterium ulcerans putative transglutaminase-like protein 0.0121 0.0857 0.5
Trypanosoma brucei calpain-like protein, putative 0.0077 0.0299 0.1057
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0077 0.0299 0.0299
Brugia malayi Angiotensin-converting enzyme family protein 0.0483 0.5515 0.5515
Brugia malayi RNA binding protein 0.0071 0.0217 0.0217
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0077 0.0299 0.0299

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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