Detailed information for compound 13240

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.771 | Formula: C19H14ClNO6
  • H donors: 1 H acceptors: 3 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1C(=O)Nc1ccc2c(c1)c(=O)oc(c2Cl)OC
  • InChi: 1S/C19H14ClNO6/c1-25-17(23)13-6-4-3-5-12(13)16(22)21-10-7-8-11-14(9-10)18(24)27-19(26-2)15(11)20/h3-9H,1-2H3,(H,21,22)
  • InChiKey: DPWNNIUAOSZPPP-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
Loa Loa (eye worm) carboxylesterase 0.0217 1 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0175 0.7722 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0217 1 1
Echinococcus granulosus carboxylesterase 5A 0.0217 1 1
Onchocerca volvulus 0.0037 0.0175 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0052 0.1007 0.2238
Echinococcus multilocularis acetylcholinesterase 0.0217 1 1
Onchocerca volvulus 0.0037 0.0175 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0037 0.0175 0.0655
Echinococcus granulosus acetylcholinesterase 0.0217 1 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0059 0.14 0.3111
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0083 0.2678 0.5951
Onchocerca volvulus 0.0037 0.0175 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.0175 0.0655
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0217 1 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0175 0.7722 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0037 0.0175 0.039
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.0175 0.0655
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Echinococcus granulosus acetylcholinesterase 0.0217 1 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0083 0.2678 0.5951
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0059 0.14 0.3111
Onchocerca volvulus 0.0037 0.0175 0.5
Onchocerca volvulus 0.0037 0.0175 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0217 1 1
Brugia malayi Carboxylesterase family protein 0.0217 1 1
Echinococcus multilocularis acetylcholinesterase 0.0217 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0083 0.2678 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0059 0.14 0.5229
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0116 0.45 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0175 0.7722 1

Activities

Activity type Activity value Assay description Source Reference
k obs / 1 (functional) = 7100 M-1 s-1 Inactivation of porcine pancreatic elastase (PPE) expressed as rate constant. ChEMBL. 1552505
k obs / 1 (functional) = 7100 M-1 s-1 Inactivation of porcine pancreatic elastase (PPE) expressed as rate constant. ChEMBL. 1552505
[I] (functional) = 8.3 uM Inactivation of porcine pancreatic elastase (PPE) expressed as rate constant [I]. ChEMBL. 1552505
[I] (functional) = 8.3 uM Inactivation of porcine pancreatic elastase (PPE) expressed as rate constant [I]. ChEMBL. 1552505

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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