Detailed information for compound 1773772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.254 | Formula: C19H17BrN2O3
  • H donors: 1 H acceptors: 3 LogP: 2.28 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)Cc2cccc(c2)Br)cccc1
  • InChi: 1S/C19H17BrN2O3/c20-13-5-3-4-12(8-13)10-21-16-7-2-1-6-15(16)18(24)22-11-14(23)9-17(22)19(21)25/h1-8,14,17,23H,9-11H2/t14-,17+/m1/s1
  • InChiKey: TVLDNLINZRNKES-PBHICJAKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988

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
Giardia lamblia Hypothetical protein 0.2815 0.5139 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.477 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.477 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.469 0.98 0.9706
Onchocerca volvulus 0.477 1 0.5
Schistosoma mansoni 6-phosphofructokinase 0.477 1 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2815 0.5139 0.5
Loa Loa (eye worm) hypothetical protein 0.469 0.98 0.98
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.477 1 1
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.469 0.98 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.477 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2815 0.5139 0.5
Loa Loa (eye worm) hypothetical protein 0.2735 0.4939 0.4939
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.469 0.98 0.9706
Loa Loa (eye worm) hypothetical protein 0.477 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.477 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.469 0.98 0.9706
Giardia lamblia Hypothetical protein 0.2815 0.5139 0.5
Mycobacterium ulcerans hypothetical protein 0.2815 0.5139 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.418 uM Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins ChEMBL. 23777825
IC50 (ADMET) = 400.4 uM Cytotoxicity against human A549 cells assessed as cell survival after 24 hrs by MTT assay ChEMBL. 23777825
Inhibition (binding) = 86 % Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine at 1 uM after 30 mins relative to control ChEMBL. 23777825

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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