Detailed information for compound 1758813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.724 | Formula: C31H49NO6
  • H donors: 2 H acceptors: 5 LogP: 6.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)\[C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](CC(=O)O1)O)C)C)C
  • InChi: 1S/C31H49NO6/c1-6-14-37-31(36)26-12-9-11-25(26)28-13-8-7-10-24(19-32)30(35)23(5)17-21(3)15-20(2)16-22(4)27(33)18-29(34)38-28/h7-8,10,20-23,25-28,30,33,35H,6,9,11-18H2,1-5H3/b8-7+,24-10-/t20-,21+,22-,23-,25+,26+,27-,28-,30+/m0/s1
  • InChiKey: DKLOAGISDQBUCQ-OZUMBJIGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Plasmodium vivax vivapain-2 0.0437102 0.050834 1
Giardia lamblia Cathepsin B precursor 0.0313502 0.0232639 0.5
Onchocerca volvulus Cathepsin L homolog 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0299716 0.0201889 0.318182
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma cruzi cysteine peptidase, putative 0.0437102 0.050834 0.552305
Echinococcus granulosus cathepsin L 0.0235603 0.00588784 0.00588784
Echinococcus granulosus cathepsin L cysteine proteinase 0.0437102 0.050834 0.050834
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0235603 0.00588784 0.0639706
Brugia malayi Cathepsin L-like cysteine proteinase 0.0299716 0.0201889 0.21935
Echinococcus multilocularis cathepsin b 0.0621832 0.0920398 0.0920398
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0332966 0.0276055 0.543052
Giardia lamblia Cathepsin B precursor 0.0313502 0.0232639 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Brugia malayi Papain family cysteine protease containing protein 0.0235603 0.00588784 0.0639706
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0621832 0.0920398 1
Trypanosoma cruzi cysteine peptidase, putative 0.0437102 0.050834 0.552305
Schistosoma mansoni cathepsin F (C01 family) 0.0437102 0.050834 0.552305
Onchocerca volvulus 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0313502 0.0232639 0.457645
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Echinococcus granulosus cysteine protease 0.0235603 0.00588784 0.00588784
Onchocerca volvulus 0.0437102 0.050834 1
Onchocerca volvulus Cathepsin F homolog 0.0437102 0.050834 1
Loa Loa (eye worm) hypothetical protein 0.0299716 0.0201889 0.21935
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma cruzi cysteine protease, putative 0.0235603 0.00588784 0.0639706
Echinococcus granulosus cathepsin l1 0.0299716 0.0201889 0.0201889
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Entamoeba histolytica cysteine proteinase, putative 0.0437102 0.050834 1
Echinococcus granulosus cathepsin b 0.0621832 0.0920398 0.0920398
Echinococcus multilocularis cysteine protease 0.0437102 0.050834 0.050834
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Loa Loa (eye worm) hypothetical protein 0.0299716 0.0201889 0.21935
Echinococcus multilocularis cathepsin L cysteine protease 0.0437102 0.050834 0.050834
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0299716 0.0201889 0.318182
Trypanosoma cruzi cruzipain precursor, putative 0.0437102 0.050834 0.552305
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0235603 0.00588784 0.115825
Loa Loa (eye worm) fibroinase 0.0437102 0.050834 0.552305
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0332966 0.0276055 0.29993
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0437102 0.050834 0.552305
Giardia lamblia Cathepsin B precursor 0.0313502 0.0232639 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Schistosoma mansoni cathepsin F (C01 family) 0.0299716 0.0201889 0.21935
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0621832 0.0920398 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Echinococcus granulosus cathepsin L cysteine protease 0.0235603 0.00588784 0.00588784
Echinococcus multilocularis cathepsin L cysteine protease 0.0437102 0.050834 0.050834
Echinococcus granulosus cathepsin b 0.0621832 0.0920398 0.0920398
Brugia malayi Cathepsin L-like precursor 0.0299716 0.0201889 0.21935
Echinococcus granulosus hypothetical protein 0.0635543 0.0950983 0.0950983
Plasmodium vivax vivapain-2 0.0437102 0.050834 1
Loa Loa (eye worm) hypothetical protein 0.0299716 0.0201889 0.21935
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0437102 0.050834 1
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0621832 0.0920398 1
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0313502 0.0232639 0.252759
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0313502 0.0232639 0.457645
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0235603 0.00588784 0.115825
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0313502 0.0232639 0.386598
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0621832 0.0920398 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0437102 0.050834 1
Toxoplasma gondii cathepsin CPL 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Loa Loa (eye worm) hypothetical protein 0.0332966 0.0276055 0.29993
Loa Loa (eye worm) hypothetical protein 0.0621832 0.0920398 1
Onchocerca volvulus Cathepsin L homolog 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Loa Loa (eye worm) cathepsin B 0.0313502 0.0232639 0.252759
Echinococcus multilocularis cathepsin L 0.0235603 0.00588784 0.00588784
Brugia malayi Cathepsin L-like precursor 0.0299716 0.0201889 0.21935
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0313502 0.0232639 0.252759
Trypanosoma cruzi cysteine peptidase, putative 0.0437102 0.050834 0.552305
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Onchocerca volvulus 0.0437102 0.050834 1
Echinococcus granulosus cathepsin l1 0.0437102 0.050834 0.050834
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0332966 0.0276055 0.29993
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Onchocerca volvulus 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0437102 0.050834 1
Entamoeba histolytica cysteine protease, putative 0.0437102 0.050834 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0437102 0.050834 1
Loa Loa (eye worm) hypothetical protein 0.0437102 0.050834 0.552305
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.469231 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0437102 0.050834 0.552305
Onchocerca volvulus 0.0437102 0.050834 1
Leishmania major C-8 sterol isomerase-like protein 0.0332966 0.0276055 0.543052
Brugia malayi cathepsin L-like precursor 0.0299716 0.0201889 0.21935
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0235603 0.00588784 0.0639706
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Onchocerca volvulus 0.0437102 0.050834 1
Echinococcus multilocularis conserved hypothetical protein 0.0626906 0.0931718 0.0931718
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Entamoeba histolytica cysteine proteinase, putative 0.0299716 0.0201889 0.318182
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0621832 0.0920398 1
Brugia malayi Serotonin receptor 0.0426574 0.0484858 0.526792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Loa Loa (eye worm) cysteine protease 0.0437102 0.050834 0.552305
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0235603 0.00588784 0.0639706
Brugia malayi Papain family cysteine protease containing protein 0.0437102 0.050834 0.552305
Onchocerca volvulus 0.0437102 0.050834 1
Brugia malayi Papain family cysteine protease containing protein 0.0235603 0.00588784 0.0639706
Echinococcus granulosus thymidine phosphorylase 0.469231 1 1
Mycobacterium ulcerans thymidine phosphorylase 0.469231 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0621832 0.0920398 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Echinococcus multilocularis cysteine protease 0.0437102 0.050834 0.050834
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0299716 0.0201889 0.21935
Leishmania major cysteine peptidase A (CPA) 0.0437102 0.050834 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0437102 0.050834 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0437102 0.050834 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0437102 0.050834 0.552305
Echinococcus multilocularis thymidine phosphorylase 0.469231 1 1
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Trypanosoma cruzi cysteine proteinase, putative 0.0235603 0.00588784 0.0639706
Schistosoma mansoni cathepsin F (C01 family) 0.0437102 0.050834 0.552305
Trypanosoma cruzi cysteine proteinase, putative 0.0235603 0.00588784 0.0639706
Trypanosoma cruzi cysteine peptidase, putative 0.0235603 0.00588784 0.0639706
Echinococcus granulosus cathepsin l cysteine peptidase 0.0437102 0.050834 0.050834
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0235603 0.00588784 0.0639706
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.1302 0.243758 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Echinococcus multilocularis cathepsin b 0.0621832 0.0920398 0.0920398
Loa Loa (eye worm) ctsf protein 0.0437102 0.050834 0.552305
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0437102 0.050834 0.050834
Leishmania major cathepsin L-like protease 0.0437102 0.050834 1
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Entamoeba histolytica cysteine proteinase, putative 0.0437102 0.050834 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0437102 0.050834 1
Brugia malayi Cathepsin L-like precursor 0.0437102 0.050834 0.552305
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0437102 0.050834 0.050834

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 90.4 ng/ml Antimalarial activity against Plasmodium falciparum K1 infected in human erythrocytes after 72 hrs by lactate dehydrogenase assay ChEMBL. 23499502

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23499502

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.