Detailed information for compound 1113644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.969 | Formula: C27H25ClFN5O5
  • H donors: 1 H acceptors: 5 LogP: 5.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(N2CCN(C(C2)C)c2nnc(o2)c2ccccc2Cl)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C27H25ClFN5O5/c1-14-12-32(9-10-33(14)27-31-30-25(39-27)16-5-3-4-6-19(16)28)22-20(29)11-17-21(24(22)38-2)34(15-7-8-15)13-18(23(17)35)26(36)37/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,36,37)
  • InChiKey: YVPUGASHAJNURO-UHFFFAOYSA-N  

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
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0024 0.0403 1
Mycobacterium tuberculosis Probable aminotransferase 0.0172 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0024 0.0403 0.0403
Mycobacterium ulcerans acetylornithine aminotransferase 0.0024 0.0403 0.0403
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0403 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0024 0.0403 0.5
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0403 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0403 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0172 1 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0024 0.0403 0.0403
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0024 0.0403 0.0403
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0024 0.0403 1
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0403 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0024 0.0403 0.0403
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0024 0.0403 0.0403
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0172 1 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0024 0.0403 0.0403
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0024 0.0403 0.0403
Echinococcus granulosus Aminotransferase class III 0.0024 0.0403 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0403 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0403 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0403 0.0403
Mycobacterium ulcerans hypothetical protein 0.0172 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0024 0.0403 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0403 0.0403
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0024 0.0403 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0172 1 1

Activities

Activity type Activity value Assay description Source Reference
-logMIC (functional) = 3.17 Antibacterial activity against Escherichia coli MTCC 739 after 24 hrs by NCCLS M7-A6 serial dilution method ChEMBL. 21689870

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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