Detailed information for compound 378041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1067.3 | Formula: C57H77F3N4O10S
  • H donors: 4 H acceptors: 9 LogP: 13.7 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(=O)c1cc(c(c(c1)C(C)(C)C)OC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)NC(C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
  • InChi: 1S/C57H77F3N4O10S/c1-30(2)43(47(66)57(58,59)60)61-50(69)42-29-33-19-17-18-20-41(33)64(42)51(70)44(31(3)4)62-48(67)32-21-23-36(24-22-32)75(72,73)63-49(68)34-25-39(55(11,12)13)46(40(26-34)56(14,15)16)74-52(71)35-27-37(53(5,6)7)45(65)38(28-35)54(8,9)10/h21-28,30-31,33,41-44,65H,17-20,29H2,1-16H3,(H,61,69)(H,62,67)(H,63,68)/t33-,41-,42-,43?,44?/m1/s1
  • InChiKey: FHSPLASTJMBLNI-SYZPWPFVSA-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
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis BC026374 protein (S09 family) 0.0108 0.0585 0.0421
Trypanosoma brucei adenosine kinase, putative 0.0084 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Trypanosoma cruzi adenosine kinase, putative 0.0084 0.0171 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0108 0.0585 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0108 0.0585 0.0421
Echinococcus multilocularis acetylcholinesterase 0.0638 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0108 0.0585 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Trypanosoma brucei adenosine kinase, putative 0.0084 0.0171 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0108 0.0585 0.0421
Mycobacterium tuberculosis Carboxylesterase LipT 0.0108 0.0585 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0108 0.0585 0.0421
Loa Loa (eye worm) hypothetical protein 0.0638 1 1
Schistosoma mansoni acetylcholinesterase 0.0108 0.0585 0.0421
Onchocerca volvulus 0.0108 0.0585 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0108 0.0585 0.0421
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Echinococcus multilocularis carboxylesterase 5A 0.0638 1 1
Brugia malayi Carboxylesterase family protein 0.0108 0.0585 0.0421
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0108 0.0585 0.5
Onchocerca volvulus 0.0108 0.0585 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0108 0.0585 0.0421
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0108 0.0585 0.0421
Mycobacterium ulcerans carboxylesterase, LipT 0.0108 0.0585 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0108 0.0585 0.0421
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0638 1 1
Echinococcus multilocularis neuroligin 0.0108 0.0585 0.0421
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0108 0.0585 0.0421
Onchocerca volvulus 0.0108 0.0585 1
Onchocerca volvulus 0.0108 0.0585 1
Echinococcus multilocularis acetylcholinesterase 0.0638 1 1
Loa Loa (eye worm) hypothetical protein 0.0638 1 1
Loa Loa (eye worm) carboxylesterase 0.0638 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Brugia malayi Carboxylesterase family protein 0.0638 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Leishmania major adenosine kinase, putative 0.0084 0.0171 0.5
Onchocerca volvulus 0.0108 0.0585 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0638 1 1
Brugia malayi hypothetical protein 0.0108 0.0585 0.0421
Echinococcus granulosus para nitrobenzyl esterase 0.0108 0.0585 0.0421
Trypanosoma cruzi adenosine kinase, putative 0.0084 0.0171 0.5
Echinococcus granulosus acetylcholinesterase 0.0638 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Loa Loa (eye worm) carboxylesterase 0.0108 0.0585 0.0421
Schistosoma mansoni gliotactin 0.0108 0.0585 0.0421
Echinococcus granulosus acetylcholinesterase 0.0638 1 1
Brugia malayi Carboxylesterase family protein 0.0108 0.0585 0.0421
Brugia malayi Carboxylesterase family protein 0.0108 0.0585 0.0421
Loa Loa (eye worm) hypothetical protein 0.0108 0.0585 0.0421
Loa Loa (eye worm) carboxylesterase 0.0108 0.0585 0.0421
Trichomonas vaginalis spcc417.12 protein, putative 0.0108 0.0585 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0084 0.0171 0.5
Echinococcus granulosus carboxylesterase 5A 0.0638 1 1
Echinococcus granulosus neuroligin 0.0108 0.0585 0.0421
Schistosoma mansoni BC026374 protein (S09 family) 0.0108 0.0585 0.0421
Brugia malayi Carboxylesterase family protein 0.0108 0.0585 0.0421

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46 nM Inhibitory concentration against Human Leukocyte Elastase from human sputum ChEMBL. 9191969
IC50 (binding) = 46 nM Inhibitory concentration against Human Leukocyte Elastase from human sputum ChEMBL. 9191969
IC50 (functional) 0 uM Inhibitory concentration of the compound against ferric ascorbate-induced lipid peroxidation from rat liver microsomal preparation; Inactive ChEMBL. 9191969
Inhibition (functional) = 0 % Percentage inhibition of HLE induced hemorrhage in the hamster lung at 3 hours ChEMBL. 9191969
Inhibition (functional) = 0 % Percentage inhibition of HLE induced hemorrhage in the hamster lung at 3 hours ChEMBL. 9191969

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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