Detailed information for compound 402008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1102.28 | Formula: C54H79N13O12
  • H donors: 10 H acceptors: 12 LogP: -0.37 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OC)N)CCCN(C(=N)N(C)C)C)C
  • InChi: 1S/C54H79N13O12/c1-9-32(4)45(51(75)61-40(27-35-29-57-30-58-35)52(76)67-24-14-18-42(67)49(73)62-41(53(77)78)26-33-15-11-10-12-16-33)64-48(72)39(25-34-19-21-36(68)22-20-34)60-50(74)44(31(2)3)63-47(71)38(17-13-23-66(7)54(56)65(5)6)59-46(70)37(55)28-43(69)79-8/h10-12,15-16,19-22,29-32,37-42,44-45,56,68H,9,13-14,17-18,23-28,55H2,1-8H3,(H,57,58)(H,59,70)(H,60,74)(H,61,75)(H,62,73)(H,63,71)(H,64,72)(H,77,78)/t32-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1
  • InChiKey: STMQZQGBNGOSMY-XBDBAUELSA-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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0164 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Echinococcus multilocularis cathepsin b 0.0164 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0055 0.1828 0.8189
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0164 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.006 0.2232 0.2232
Echinococcus multilocularis cathepsin L cysteine protease 0.0055 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0055 0.1828 1
Loa Loa (eye worm) ctsf protein 0.0055 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Echinococcus multilocularis cysteine protease 0.0055 0.1828 0.1828
Trypanosoma cruzi cysteine peptidase, putative 0.0055 0.1828 0.1828
Onchocerca volvulus Cathepsin L homolog 0.0055 0.1828 1
Onchocerca volvulus 0.0055 0.1828 1
Schistosoma mansoni cathepsin F (C01 family) 0.0055 0.1828 0.1828
Echinococcus granulosus cathepsin l cysteine peptidase 0.0055 0.1828 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Echinococcus multilocularis cathepsin L cysteine protease 0.0055 0.1828 0.1828
Toxoplasma gondii cathepsin B 0.006 0.2232 1
Onchocerca volvulus Cathepsin L homolog 0.0055 0.1828 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.006 0.2232 1
Echinococcus granulosus cathepsin b 0.0164 1 1
Plasmodium vivax vivapain-2 0.0055 0.1828 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Echinococcus multilocularis cysteine protease 0.0055 0.1828 0.1828
Brugia malayi Cathepsin L-like cysteine proteinase 0.0038 0.0582 0.0582
Onchocerca volvulus 0.0055 0.1828 1
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Echinococcus granulosus cathepsin b 0.0164 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0055 0.1828 1
Loa Loa (eye worm) cysteine protease 0.0055 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.006 0.2232 1
Loa Loa (eye worm) cathepsin B 0.006 0.2232 0.1752
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Echinococcus granulosus cathepsin l1 0.0038 0.0582 0.0582
Brugia malayi Cathepsin L-like precursor 0.0038 0.0582 0.0582
Giardia lamblia Cathepsin B precursor 0.006 0.2232 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Brugia malayi cathepsin L-like precursor 0.0038 0.0582 0.0582
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0055 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus multilocularis cathepsin b 0.0164 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Trypanosoma cruzi cysteine peptidase, putative 0.0055 0.1828 0.1828
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Onchocerca volvulus 0.0055 0.1828 1
Onchocerca volvulus 0.0055 0.1828 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Trypanosoma brucei cysteine peptidase C (CPC) 0.006 0.2232 1
Trypanosoma cruzi cysteine peptidase, putative 0.0055 0.1828 0.1828
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0038 0.0582 0.0582
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0055 0.1828 0.8189
Giardia lamblia Cathepsin B precursor 0.006 0.2232 0.5
Giardia lamblia Cathepsin B precursor 0.006 0.2232 0.5
Brugia malayi Cathepsin L-like precursor 0.0038 0.0582 0.0582
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0055 0.1828 1
Brugia malayi Papain family cysteine protease containing protein 0.0055 0.1828 0.1828
Trypanosoma cruzi cruzipain precursor, putative 0.0055 0.1828 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Onchocerca volvulus 0.0055 0.1828 1
Onchocerca volvulus Cathepsin F homolog 0.0055 0.1828 1
Trypanosoma cruzi cysteine peptidase, putative 0.0055 0.1828 0.1828
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.006 0.2232 0.2232
Schistosoma mansoni cathepsin F (C01 family) 0.0038 0.0582 0.0582
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0055 0.1828 0.1828
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0164 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Echinococcus granulosus cathepsin l1 0.0055 0.1828 0.1828
Echinococcus granulosus cathepsin L cysteine proteinase 0.0055 0.1828 0.1828
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0164 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0582 0.2606
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0164 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0055 0.1828 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Entamoeba histolytica cysteine protease, putative 0.0055 0.1828 1
Schistosoma mansoni cathepsin F (C01 family) 0.0055 0.1828 0.1828
Loa Loa (eye worm) hypothetical protein 0.0055 0.1828 0.1323
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0055 0.1828 0.1323
Onchocerca volvulus 0.0055 0.1828 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Onchocerca volvulus 0.0055 0.1828 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0582 0.2606
Entamoeba histolytica cysteine proteinase, putative 0.0038 0.0582 0.3182
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0055 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0055 0.1828 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Brugia malayi Cathepsin L-like precursor 0.0055 0.1828 0.1828
Loa Loa (eye worm) fibroinase 0.0055 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0055 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189
Plasmodium vivax vivapain-2 0.0055 0.1828 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0055 0.1828 0.8189

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0013 uM Binding affinity against Angiotensin II receptor, from rat adrenal gland ChEMBL. 1956044
IC50 (binding) = 0.004 uM Binding affinity for rat brain Angiotensin II receptor ChEMBL. 1956044

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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