Detailed information for compound 406377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1696.46 | Formula: C82H80Cl2N8O28
  • H donors: 20 H acceptors: 21 LogP: 0.13 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCc1ccc(cc1)CN([C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4[C@@H](NC(=O)[C@@H](NC2=O)c2cc(Oc5cc1ccc5O)cc(c2Cl)O)C(=O)N[C@H]1C(=O)NC(C(=O)N[C@@H](c2c(c5cc1ccc5O)c(cc(c2)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)[C@@H](c1ccc(Oc(c3O[C@@H]2OC(C(=O)O)C([C@@H](C2N)O)O)c4)c(Cl)c1)O)C
  • InChi: 1S/C82H80Cl2N8O28/c1-3-4-5-32-6-8-34(9-7-32)30-92(2)64-36-13-18-48(96)51(23-36)115-41-28-44(57(84)49(97)29-41)61-76(107)88-60-38-24-53(114-40-15-10-33(11-16-40)20-46(73(104)89-61)86-78(64)109)71(119-81-58(85)67(100)69(102)72(120-81)80(112)113)54(25-38)116-50-19-14-37(22-45(50)83)65(98)63-77(108)90-62(79(110)111)43-26-39(94)27-52(117-82-70(103)68(101)66(99)55(31-93)118-82)56(43)42-21-35(12-17-47(42)95)59(74(105)91-63)87-75(60)106/h6-19,21-29,46,55,58-70,72,81-82,93-103H,3-5,20,30-31,85H2,1-2H3,(H,86,109)(H,87,106)(H,88,107)(H,89,104)(H,90,108)(H,91,105)(H,110,111)(H,112,113)/t46-,55-,58?,59-,60-,61+,62+,63?,64-,65-,66-,67-,68+,69?,70+,72?,81-,82+/m1/s1
  • InChiKey: HVIZNUKUUHFMHN-ZJHGOVHKSA-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 cathepsin B-like cysteine proteinase 0.0165 0.8724 0.8724
Plasmodium falciparum cysteine proteinase falcipain 3 0.0175 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0175 1 1
Brugia malayi Cathepsin L-like precursor 0.0175 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0175 1 1
Loa Loa (eye worm) ctsf protein 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0119 0.3182 0.3182
Echinococcus multilocularis cysteine protease 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Onchocerca volvulus Cathepsin L homolog 0.0175 1 1
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Echinococcus multilocularis cathepsin b 0.0165 0.8724 0.8724
Onchocerca volvulus Cathepsin L homolog 0.0175 1 1
Echinococcus granulosus cathepsin l1 0.0119 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0175 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0165 0.8724 0.8724
Brugia malayi Cathepsin L-like precursor 0.0175 1 1
Echinococcus granulosus cathepsin b 0.0165 0.8724 0.8724
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Loa Loa (eye worm) fibroinase 0.0175 1 1
Plasmodium vivax vivapain-2 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Brugia malayi Cathepsin L-like precursor 0.0119 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Brugia malayi cathepsin L-like precursor 0.0119 0.3182 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Brugia malayi Cathepsin L-like precursor 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0175 1 1
Echinococcus granulosus cathepsin l1 0.0175 1 1
Onchocerca volvulus Cathepsin F homolog 0.0175 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0165 0.8724 0.8724
Trypanosoma cruzi cruzipain precursor, putative 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Echinococcus granulosus cathepsin b 0.0165 0.8724 0.8724
Echinococcus multilocularis cathepsin b 0.0165 0.8724 0.8724
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0175 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0175 1 1
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Loa Loa (eye worm) cysteine protease 0.0175 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0165 0.8724 0.8724
Echinococcus multilocularis cysteine protease 0.0175 1 1
Brugia malayi Cathepsin L-like precursor 0.0175 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0175 1 1
Plasmodium vivax vivapain-2 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0165 0.8724 0.8724
Onchocerca volvulus 0.0175 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0119 0.3182 0.3182
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Leishmania major cysteine peptidase A (CPA) 0.0175 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0175 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0119 0.3182 0.3182
Brugia malayi Cathepsin L-like cysteine proteinase 0.0119 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Leishmania major cathepsin L-like protease 0.0175 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0119 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.8724 0.8129
Toxoplasma gondii cathepsin CPL 0.0175 1 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0165 0.8724 0.8724
Echinococcus granulosus cathepsin l cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0175 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Onchocerca volvulus 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0175 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0119 0.3182 0.3182
Entamoeba histolytica cysteine protease, putative 0.0175 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0175 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0119 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0175 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against vancomycin-sensitive Enterococcus faecalis in the presence of 30% bovine serum(n=3)(range = 0.25 ChEMBL. 15993054
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against vancomycin-sensitive Enterococcus faecium in the presence of 30% bovine serum(n=1) ChEMBL. 15993054
MIC (functional) = 1 mg l-1 Minimum inhibitory concentration against methicillin-sensitive Staphylococcus aureus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 1 mg l-1 Minimum inhibitory concentration against methicillin-resistant Staphylococcus aureus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 1 mg l-1 Minimum inhibitory concentration against methicillin-sensitive Staphylococcus epidermidis in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 8 mg l-1 Minimum inhibitory concentration against methicillin-resistant Staphylococcus epidermidis in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 32 mg l-1 Minimum inhibitory concentration against Staphylococcus haemolyticus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 128 mg l-1 Minimum inhibitory concentration against vancomycin-A Enterococcus faecalis in the presence of 30% bovine serum(n=4) (range = 128>128 mg/L) ChEMBL. 15993054
MIC (functional) > 128 mg l-1 Minimum inhibitory concentration against vancomycin-A Enterococcus faecium in the presence of 30% bovine serum (n=1) (range = 4 ChEMBL. 15993054

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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