Detailed information for compound 506483

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.884 | Formula: C34H64N2O3
  • H donors: 2 H acceptors: 3 LogP: 11.44 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCc1cnn(c1)C)O)O
  • InChi: 1S/C34H64N2O3/c1-3-4-5-6-7-8-12-15-18-21-24-31(37)33-26-27-34(39-33)32(38)25-22-19-16-13-10-9-11-14-17-20-23-30-28-35-36(2)29-30/h28-29,31-34,37-38H,3-27H2,1-2H3/t31-,32-,33-,34-/m1/s1
  • InChiKey: ARSGCQHHGMLGRQ-YFRBGRBWSA-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
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0292 0.0292
Trypanosoma brucei cysteine peptidase C (CPC) 0.0048 0.1062 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0292 0.243
Giardia lamblia Cathepsin B precursor 0.0048 0.1062 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Echinococcus granulosus cathepsin b 0.0137 0.4141 0.4141
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0137 0.4141 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0026 0.0292 0.0706
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0306 1 1
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Echinococcus multilocularis cathepsin b 0.0137 0.4141 0.4141
Echinococcus multilocularis cathepsin b 0.0137 0.4141 0.4141
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0292 0.0706
Echinococcus granulosus cathepsin b 0.0137 0.4141 0.4141
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.4141 1
Giardia lamblia Cathepsin B precursor 0.0048 0.1062 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0045 0.011
Loa Loa (eye worm) hypothetical protein 0.0137 0.4141 1
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0292 0.0706
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Onchocerca volvulus 0.0026 0.0292 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Loa Loa (eye worm) cysteine protease 0.0026 0.0292 0.0706
Loa Loa (eye worm) ctsf protein 0.0026 0.0292 0.0706
Loa Loa (eye worm) cathepsin B 0.0048 0.1062 0.2564
Onchocerca volvulus 0.0026 0.0292 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.011
Entamoeba histolytica cysteine protease, putative 0.0026 0.0292 1
Onchocerca volvulus 0.0018 0.0045 0.1555
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0292 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0026 0.0292 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0048 0.1062 1
Onchocerca volvulus Cathepsin F homolog 0.0026 0.0292 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Onchocerca volvulus 0.0026 0.0292 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Leishmania major cysteine peptidase A (CPA) 0.0026 0.0292 0.2754
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Brugia malayi Cathepsin L-like precursor 0.0018 0.0045 0.011
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.4141 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0026 0.0292 1
Toxoplasma gondii cathepsin CPL 0.0026 0.0292 0.2754
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Trypanosoma cruzi cruzipain precursor, putative 0.0026 0.0292 0.0706
Loa Loa (eye worm) fibroinase 0.0026 0.0292 0.0706
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Onchocerca volvulus 0.0026 0.0292 1
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0048 0.1062 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Plasmodium vivax vivapain-2 0.0026 0.0292 1
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Echinococcus granulosus cathepsin L cysteine proteinase 0.0026 0.0292 0.0292
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.4141 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Onchocerca volvulus 0.0026 0.0292 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Onchocerca volvulus 0.0026 0.0292 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0292 0.0706
Brugia malayi Cathepsin L-like precursor 0.0018 0.0045 0.011
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0026 0.0292 1
Plasmodium vivax vivapain-2 0.0026 0.0292 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0018 0.0045 0.011
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0292 1
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0292 0.0292
Brugia malayi cathepsin L-like precursor 0.0018 0.0045 0.011
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Toxoplasma gondii cathepsin B 0.0048 0.1062 1
Onchocerca volvulus 0.0026 0.0292 1
Echinococcus multilocularis cysteine protease 0.0026 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.011
Echinococcus multilocularis cysteine protease 0.0026 0.0292 0.0292
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0048 0.1062 0.2564
Brugia malayi cathepsin B-like cysteine proteinase 0.0137 0.4141 1
Echinococcus granulosus cathepsin l1 0.0026 0.0292 0.0292
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0018 0.0045 0.011
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0292 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Giardia lamblia Cathepsin B precursor 0.0048 0.1062 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0292 0.0292
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0292 0.243
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0292 0.0706
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0137 0.4141 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.011
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0292 0.0706
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0292 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0292 0.243
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0048 0.1062 0.2564
Echinococcus granulosus cathepsin l cysteine peptidase 0.0026 0.0292 0.0292
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0292 0.0706
Brugia malayi Cathepsin L-like precursor 0.0026 0.0292 0.0706
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Leishmania major cathepsin L-like protease 0.0026 0.0292 0.2754
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0292 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0026 0.0292 0.0706
Loa Loa (eye worm) hypothetical protein 0.0026 0.0292 0.0706
Echinococcus granulosus cathepsin l1 0.0018 0.0045 0.0045
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0292 0.0706
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0292 0.0292

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 2.1 uM Antiproliferative activity against human DMS114 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 2.1 uM Antiproliferative activity against human DMS114 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 5.4 uM Antiproliferative activity against human MKN7 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 5.4 uM Antiproliferative activity against human MKN7 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 9.5 uM Antiproliferative activity against human LOX IMVI cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 9.5 uM Antiproliferative activity against human LOX IMVI cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 12 uM Antiproliferative activity against human NCI-H522 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 12 uM Antiproliferative activity against human NCI-H522 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 13 uM Antiproliferative activity against human NCI-H23 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 13 uM Antiproliferative activity against human NCI-H23 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 19 uM Antiproliferative activity against human MKN28 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 19 uM Antiproliferative activity against human MKN28 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 23 uM Antiproliferative activity against human SNB75 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 23 uM Antiproliferative activity against human SNB75 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 24 uM Antiproliferative activity against human SF295 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 24 uM Antiproliferative activity against human SF295 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 37 uM Antiproliferative activity against human SF539 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 37 uM Antiproliferative activity against human SF539 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 56 uM Antiproliferative activity against human NCI-H226 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 56 uM Antiproliferative activity against human NCI-H226 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 70 uM Antiproliferative activity against human HCT116 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 70 uM Antiproliferative activity against human HCT116 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 81 uM Antiproliferative activity against human SNB78 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) = 81 uM Antiproliferative activity against human SNB78 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HBC4 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human BSY1 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HBC5 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MCF7 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MDA-MB-231 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human U251 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human SF268 cell by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HCC2998 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human KM12 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HT29 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HCT15 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human NCI-H460 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human A549 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human DMS273 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human OVACR3 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human OVACR4 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human OVACR5 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human OVACR8 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human SKOV3 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human RXF631L cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human ACHN cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human St4 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MKN1 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MKN45 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MKN74 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human DU145 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human PC3 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MCF7 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MDA-MB-231 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human U251 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human SF268 cell by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HCC2998 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human KM12 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HT29 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human HCT15 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human NCI-H460 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human A549 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human DMS273 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human SKOV3 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human ACHN cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human St4 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MKN45 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human MKN74 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human DU145 cells by sulforhodamine B assay relative to control ChEMBL. 18243700
GI50 (functional) > 100 uM Antiproliferative activity against human PC3 cells by sulforhodamine B assay relative to control ChEMBL. 18243700

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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