Detailed information for compound 988187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.541 | Formula: C26H31N3O5
  • H donors: 0 H acceptors: 2 LogP: 2.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c3C(=O)c4c(c3n(c(=O)c2cc1OC)CCN(C)C)ccc(c4)OCCN(C)C
  • InChi: 1S/C26H31N3O5/c1-27(2)9-10-29-24-17-8-7-16(34-12-11-28(3)4)13-19(17)25(30)23(24)18-14-21(32-5)22(33-6)15-20(18)26(29)31/h7-8,13-15H,9-12H2,1-6H3
  • InChiKey: UMPNEILIWMPHIU-UHFFFAOYSA-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
Loa Loa (eye worm) cysteine protease 0.0026 0.0688 0.0688
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0688 0.0688
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0688 0.5
Giardia lamblia Cathepsin B precursor 0.005 0.2676 0.5
Giardia lamblia Cathepsin B precursor 0.005 0.2676 0.5
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0026 0.0688 0.0688
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0688 0.0688
Echinococcus granulosus cathepsin b 0.014 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0688 0.0688
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0026 0.0688 0.0688
Onchocerca volvulus Cathepsin F homolog 0.0026 0.0688 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0688 0.0688
Plasmodium falciparum cysteine proteinase falcipain 3 0.0026 0.0688 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0688 0.0688
Trypanosoma brucei cysteine peptidase C (CPC) 0.005 0.2676 1
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0688 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0688 0.0688
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0026 0.0688 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0026 0.0688 0.0688
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0688 0.0688
Echinococcus granulosus cathepsin l cysteine peptidase 0.0026 0.0688 0.0688
Onchocerca volvulus 0.0026 0.0688 1
Echinococcus granulosus cathepsin l1 0.0026 0.0688 0.0688
Brugia malayi Cathepsin L-like cysteine proteinase 0.0026 0.0688 0.0688
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.005 0.2676 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0688 0.0688
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Echinococcus multilocularis cathepsin b 0.014 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0688 0.0688
Entamoeba histolytica cysteine protease, putative 0.0026 0.0688 0.5
Onchocerca volvulus 0.0026 0.0688 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0026 0.0688 0.0688
Echinococcus multilocularis cathepsin b 0.014 1 1
Plasmodium vivax vivapain-2 0.0026 0.0688 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0026 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0026 0.0688 0.0688
Echinococcus granulosus cathepsin b 0.014 1 1
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Onchocerca volvulus 0.0026 0.0688 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.014 1 1
Echinococcus multilocularis cysteine protease 0.0026 0.0688 0.0688
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.005 0.2676 0.2676
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0688 0.0688
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0026 0.0688 1
Onchocerca volvulus 0.0026 0.0688 1
Onchocerca volvulus 0.0026 0.0688 1
Echinococcus granulosus cathepsin l1 0.0026 0.0688 0.0688
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Toxoplasma gondii cathepsin CPL 0.0026 0.0688 0.2573
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0688 0.5
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.005 0.2676 0.2676
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0688 0.0688
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.014 1 1
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0688 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0688 0.0688
Trypanosoma cruzi cruzipain precursor, putative 0.0026 0.0688 0.0688
Loa Loa (eye worm) fibroinase 0.0026 0.0688 0.0688
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0688 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.005 0.2676 1
Loa Loa (eye worm) cathepsin B 0.005 0.2676 0.2676
Onchocerca volvulus 0.0026 0.0688 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0688 0.0688
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Onchocerca volvulus 0.0026 0.0688 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0688 0.0688
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Leishmania major cysteine peptidase A (CPA) 0.0026 0.0688 0.2573
Plasmodium vivax vivapain-2 0.0026 0.0688 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 1 1
Leishmania major cathepsin L-like protease 0.0026 0.0688 0.2573
Brugia malayi cathepsin L-like precursor 0.0026 0.0688 0.0688
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0688 0.0688
Onchocerca volvulus 0.0026 0.0688 1
Toxoplasma gondii cathepsin B 0.005 0.2676 1
Loa Loa (eye worm) ctsf protein 0.0026 0.0688 0.0688
Echinococcus multilocularis cysteine protease 0.0026 0.0688 0.0688
Giardia lamblia Cathepsin B precursor 0.005 0.2676 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.88 uM Cytotoxicity against human mitoxantrone-sensitive HL60 cells after 72 hrs ChEMBL. 18507368

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18507368

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.

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