Detailed information for compound 411147

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1059.52 | Formula: C63H98N10O4
  • H donors: 7 H acceptors: 0 LogP: 12.67 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCCOc1c2Cc3cc(cc(c3OCCCCNC(=N)N)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCCCCNC(=N)N)c3OCCCCNC(=N)N)C(C)(C)C)C(C)(C)C
  • InChi: 1S/C63H98N10O4/c1-60(2,3)49-33-41-29-43-35-50(61(4,5)6)37-45(54(43)75-26-18-14-22-71-57(65)66)31-47-39-52(63(10,11)12)40-48(56(47)77-28-20-16-24-73-59(69)70)32-46-38-51(62(7,8)9)36-44(55(46)76-27-19-15-23-72-58(67)68)30-42(34-49)53(41)74-25-17-13-21-64/h33-40H,13-32,64H2,1-12H3,(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)
  • InChiKey: YQAVQNAGFBOZKA-UHFFFAOYSA-N  


Substructure search Similarity search

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 ERG2 and Sigma1 receptor like protein 0.0422 0.6268 0.5351
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0365 0.4528 0.3182
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0545 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0365 0.4528 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0545 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Loa Loa (eye worm) cysteine protease 0.0545 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0545 1 1
Echinococcus granulosus cathepsin l1 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0545 1 1
Onchocerca volvulus Cathepsin L homolog 0.0545 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0545 1 1
Onchocerca volvulus 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0422 0.6268 0.6268
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Onchocerca volvulus 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Brugia malayi Cathepsin L-like precursor 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.4528 0.4528
Entamoeba histolytica cysteine proteinase, putative 0.0365 0.4528 0.3182
Onchocerca volvulus 0.0545 1 1
Brugia malayi Cathepsin L-like precursor 0.0365 0.4528 0.3182
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0545 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0422 0.6268 0.5351
Onchocerca volvulus 0.0545 1 1
Loa Loa (eye worm) ctsf protein 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.4528 0.4528
Brugia malayi Cathepsin L-like precursor 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0545 1 1
Brugia malayi Cathepsin L-like precursor 0.0545 1 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.4528 0.4528
Brugia malayi cathepsin L-like precursor 0.0365 0.4528 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Onchocerca volvulus 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0545 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0545 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0365 0.4528 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0545 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0365 0.4528 0.3182
Loa Loa (eye worm) fibroinase 0.0545 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0545 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0545 1 1
Brugia malayi Cathepsin L-like precursor 0.0545 1 1
Onchocerca volvulus Cathepsin L homolog 0.0545 1 1
Brugia malayi Cathepsin L-like precursor 0.0545 1 1
Echinococcus multilocularis cysteine protease 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Onchocerca volvulus Cathepsin F homolog 0.0545 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Onchocerca volvulus 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0365 0.4528 0.3182
Loa Loa (eye worm) hypothetical protein 0.0545 1 1
Onchocerca volvulus 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0545 1 1
Toxoplasma gondii cathepsin CPL 0.0545 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0545 1 1
Plasmodium vivax vivapain-2 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Entamoeba histolytica cysteine protease, putative 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0545 1 1
Plasmodium vivax vivapain-2 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0545 1 1
Echinococcus granulosus cathepsin l1 0.0365 0.4528 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0545 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0545 1 1
Echinococcus multilocularis cysteine protease 0.0545 1 1
Leishmania major cathepsin L-like protease 0.0545 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0422 0.6268 0.5351
Brugia malayi Cathepsin L-like precursor 0.0365 0.4528 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0545 1 1
Leishmania major cysteine peptidase A (CPA) 0.0545 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 uM Antibacterial activity against E. coli 055:B5 assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.1 uM Antibacterial activity against E. coli 055:B5 assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.4 uM Antibacterial activity against E. coli 0111:B4 assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.4 uM Antibacterial activity against E. coli 0111:B4 assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.5 uM Antibacterial activity against Klebsiella pneumoniae assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.6 uM Antibacterial activity against Salmonella typhimurium assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 0.8 uM Antibacterial activity against Pseudomonas aeruginosa assessed as LPS neutralisation by LAL assay ChEMBL. 17181157
IC50 (functional) = 3.2 uM Antibacterial activity against Serratia marcescens assessed as LPS neutralisation by LAL assay ChEMBL. 17181157

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 17181157

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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