Detailed information for compound 367859

Basic information

Technical information
  • TDR Targets ID: 367859
  • Name: (4-cyanophenyl) 7b-butyl-6-chloro-2-oxo-1,3-d ihydrocyclopropa[c]quinoline-1a-carboxylate
  • MW: 394.851 | Formula: C22H19ClN2O3
  • H donors: 1 H acceptors: 3 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC12CC2(C(=O)Oc2ccc(cc2)C#N)C(=O)Nc2c1cc(Cl)cc2
  • InChi: 1S/C22H19ClN2O3/c1-2-3-10-21-13-22(21,19(26)25-18-9-6-15(23)11-17(18)21)20(27)28-16-7-4-14(12-24)5-8-16/h4-9,11H,2-3,10,13H2,1H3,(H,25,26)
  • InChiKey: XWXYKZSNLQKZHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylic acid (4-cyanophenyl) ester
  • 7b-butyl-6-chloro-2-keto-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylic acid (4-cyanophenyl) ester
  • AIDS370054
  • 1aH-Cyclopropa[c]quinoline-1a-carboxylic acid, 7b-butyl-6-chloro-1,2,3,7b-tetrahydro-2-oxo-, (4-cyano)phenyl ester
  • AIDS-370054

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
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Trichomonas vaginalis D-aminoacylase, putative 0.019 0.143 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0364 0.2879 1
Mycobacterium ulcerans lipoprotein LpqF 0.0342 0.2698 0.2905
Loa Loa (eye worm) beta-lactamase 0.019 0.143 0.4965
Trichomonas vaginalis D-aminoacylase, putative 0.019 0.143 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0342 0.2698 0.148
Trichomonas vaginalis penicillin-binding protein, putative 0.019 0.143 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Echinococcus granulosus beta LACTamase domain containing family member 0.019 0.143 0.4965
Brugia malayi Protein kinase domain containing protein 0.0364 0.2879 1
Toxoplasma gondii ABC1 family protein 0.019 0.143 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Trichomonas vaginalis esterase, putative 0.019 0.143 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0364 0.2879 1
Trypanosoma brucei beta lactamase 0.0342 0.2698 1
Leishmania major hypothetical protein, conserved 0.019 0.143 0.5
Brugia malayi beta-lactamase 0.019 0.143 0.4965
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Trichomonas vaginalis penicillin-binding protein, putative 0.019 0.143 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.019 0.143 0.5
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0713 0.5794 0.5093
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0364 0.2879 1
Brugia malayi beta-lactamase family protein 0.019 0.143 0.4965
Loa Loa (eye worm) hypothetical protein 0.019 0.143 0.4965
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.019 0.143 0.4965
Trypanosoma cruzi hypothetical protein, conserved 0.019 0.143 0.5
Brugia malayi beta-lactamase family protein 0.019 0.143 0.4965
Schistosoma mansoni serine/threonine protein kinase 0.0364 0.2879 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0713 0.5794 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0364 0.2879 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0364 0.2879 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0342 0.2698 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0364 0.2879 1
Trypanosoma cruzi hypothetical protein, conserved 0.019 0.143 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.019 0.143 0.4965
Plasmodium vivax hypothetical protein, conserved 0.019 0.143 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Cytotoxicity against HEK293T cells ChEMBL. 16782337
CC50 (functional) > 10 uM Cytotoxicity against HEK293T cells ChEMBL. 16782337
EC50 (functional) = 1.095 uM Antiviral activity against HIV1 ChEMBL. 16782337

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

1 literature reference was collected for this gene.

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