Detailed information for compound 1696108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1393.46 | Formula: C61H88N18O20
  • H donors: 21 H acceptors: 21 LogP: -7.43 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)CN)CO)CO)CO)Cc1ccc(cc1)O
  • InChi: 1S/C61H88N18O20/c1-32(83)51(59(97)76-44(30-82)61(99)78-18-4-7-45(78)57(95)74-42(28-80)56(94)73-39(20-33-9-13-36(84)14-10-33)53(91)67-26-49(88)70-38(52(64)90)6-2-3-17-62)77-58(96)46-8-5-19-79(46)60(98)43(29-81)75-55(93)40(21-34-11-15-37(85)16-12-34)71-50(89)27-68-54(92)41(22-35-24-65-31-69-35)72-48(87)25-66-47(86)23-63/h9-16,24,31-32,38-46,51,80-85H,2-8,17-23,25-30,62-63H2,1H3,(H2,64,90)(H,65,69)(H,66,86)(H,67,91)(H,68,92)(H,70,88)(H,71,89)(H,72,87)(H,73,94)(H,74,95)(H,75,93)(H,76,97)(H,77,96)/t32-,38+,39+,40+,41+,42+,43+,44+,45+,46+,51+/m1/s1
  • InChiKey: QRWFRRHTTAOUKW-ZOCULCNZSA-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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1272 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.05 0.1436 0.4079
Trypanosoma cruzi cysteine peptidase, putative 0.0688 0.3519 0.3519
Onchocerca volvulus 0.0688 0.3519 1
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Loa Loa (eye worm) cysteine protease 0.0688 0.3519 0.2702
Onchocerca volvulus 0.0688 0.3519 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0688 0.3519 0.3519
Toxoplasma gondii cathepsin CPL 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Brugia malayi Cathepsin L-like precursor 0.0472 0.112 0.112
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0688 0.3519 1
Onchocerca volvulus 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Loa Loa (eye worm) ctsf protein 0.0688 0.3519 0.2702
Echinococcus granulosus cathepsin l1 0.0688 0.3519 0.3519
Giardia lamblia Cathepsin B precursor 0.05 0.1436 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Echinococcus multilocularis cysteine protease 0.0688 0.3519 0.3519
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0688 0.3519 0.3519
Entamoeba histolytica cysteine proteinase, putative 0.0688 0.3519 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1272 1 1
Echinococcus multilocularis cysteine protease 0.0688 0.3519 0.3519
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Onchocerca volvulus 0.0688 0.3519 1
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Echinococcus multilocularis cathepsin b 0.1272 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0688 0.3519 0.3519
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Plasmodium vivax vivapain-2 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.05 0.1436 0.4079
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Onchocerca volvulus Cathepsin L homolog 0.0688 0.3519 1
Onchocerca volvulus 0.0688 0.3519 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0688 0.3519 0.3519
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Onchocerca volvulus 0.0688 0.3519 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0688 0.3519 0.3519
Giardia lamblia Cathepsin B precursor 0.05 0.1436 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.05 0.1436 0.1436
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0472 0.112 0.112
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0688 0.3519 1
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0688 0.3519 0.3519
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Onchocerca volvulus 0.0688 0.3519 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1272 1 1
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0688 0.3519 1
Leishmania major cysteine peptidase A (CPA) 0.0688 0.3519 1
Plasmodium vivax vivapain-2 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Loa Loa (eye worm) fibroinase 0.0688 0.3519 0.2702
Loa Loa (eye worm) hypothetical protein 0.0688 0.3519 0.2702
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Loa Loa (eye worm) cathepsin B 0.05 0.1436 0.0356
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0472 0.112 0.112
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1272 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Brugia malayi Papain family cysteine protease containing protein 0.0688 0.3519 0.3519
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0688 0.3519 0.2702
Trypanosoma cruzi cysteine peptidase, putative 0.0688 0.3519 0.3519
Entamoeba histolytica cysteine proteinase, putative 0.0472 0.112 0.3182
Leishmania major cathepsin L-like protease 0.0688 0.3519 1
Trypanosoma cruzi cysteine peptidase, putative 0.0688 0.3519 0.3519
Trypanosoma cruzi cysteine peptidase, putative 0.0688 0.3519 0.3519
Entamoeba histolytica cysteine proteinase, putative 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0472 0.112 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Echinococcus multilocularis cathepsin b 0.1272 1 1
Entamoeba histolytica cysteine protease, putative 0.0688 0.3519 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0688 0.3519 0.2702
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Echinococcus granulosus cathepsin b 0.1272 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0688 0.3519 1
Onchocerca volvulus Cathepsin F homolog 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Brugia malayi Cathepsin L-like precursor 0.0472 0.112 0.112
Giardia lamblia Cathepsin B precursor 0.05 0.1436 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.05 0.1436 0.1436
Brugia malayi cathepsin L-like precursor 0.0472 0.112 0.112
Onchocerca volvulus Cathepsin L homolog 0.0688 0.3519 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0688 0.3519 0.3519
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0472 0.112 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0688 0.3519 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0688 0.3519 1
Echinococcus granulosus cathepsin l1 0.0472 0.112 0.112
Brugia malayi Cathepsin L-like precursor 0.0688 0.3519 0.3519
Echinococcus granulosus cathepsin b 0.1272 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1
Schistosoma mansoni cathepsin F (C01 family) 0.0472 0.112 0.112
Trypanosoma cruzi cruzipain precursor, putative 0.0688 0.3519 0.3519
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1272 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0688 0.3519 0.3519
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0688 0.3519 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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