Detailed information for compound 1064134
Basic information
Technical information
- Name: Unnamed compound
- MW: 448.518 | Formula: C24H28N6O3
-
H donors: 2
H acceptors: 3
LogP: 2.03
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)[C@@H]1NCc2c(C1)cccc2
- InChi: 1S/C24H28N6O3/c1-32-20-12-17-18(13-21(20)33-2)27-24(28-22(17)25)30-9-7-29(8-10-30)23(31)19-11-15-5-3-4-6-16(15)14-26-19/h3-6,12-13,19,26H,7-11,14H2,1-2H3,(H2,25,27,28)/t19-/m1/s1
- InChiKey: PQFALYYWIDGKOI-LJQANCHMSA-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 |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00294769 | 0.318182 | 0.318182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00294769 | 0.318182 | 0.318182 |
| Loa Loa (eye worm) | hypothetical protein | 0.00440343 | 1 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.00440343 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.00294769 | 0.318182 | 0.318182 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.00440343 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Loa Loa (eye worm) | ctsf protein | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.00440343 | 1 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.00294769 | 0.318182 | 0.318182 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00294769 | 0.318182 | 0.318182 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.00440343 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.00294769 | 0.318182 | 0.318182 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.00440343 | 1 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.00440343 | 1 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.00440343 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.00440343 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.00440343 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.00294769 | 0.318182 | 0.318182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Leishmania major | cysteine peptidase A (CPA) | 0.00440343 | 1 | 0.5 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.00440343 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.00440343 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Entamoeba histolytica | cysteine protease, putative | 0.00440343 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00294769 | 0.318182 | 0.318182 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.00440343 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.00294769 | 0.318182 | 0.318182 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Toxoplasma gondii | cathepsin CPL | 0.00440343 | 1 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | Cathepsin F homolog | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.00440343 | 1 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.00440343 | 1 | 1 |
| Onchocerca volvulus | 0.00440343 | 1 | 1 | |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.00440343 | 1 | 1 |
| Plasmodium vivax | vivapain-2 | 0.00440343 | 1 | 1 |
| Plasmodium vivax | vivapain-2 | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.00440343 | 1 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.00440343 | 1 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.00440343 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.00440343 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.00294769 | 0.318182 | 0.318182 |
| Leishmania major | cathepsin L-like protease | 0.00440343 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 1.24 uM | Antibacterial activity against intraerythrocytic form of Plasmodium falciparum | ChEMBL. | 19414258 |
| IC50 (functional) | = 5.37 uM | Antitrypanosomal activity against Trypanosoma brucei rhodesiense bloodstream trypomastigotes | ChEMBL. | 19414258 |
| IC50 (functional) | = 27.6 uM | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in rat L6 cells | ChEMBL. | 19414258 |
| IC50 (functional) | > 67 uM | Antileishmanial activity against Leishmania donovani axenic amastigotes | ChEMBL. | 19414258 |
| Inhibition (binding) | = 0 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 100 uM by spectrophotometry using 100 uM trypanothione disulfide | ChEMBL. | 19414258 |
| Inhibition (binding) | = 0 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 100 uM by spectrophotometry using 50 uM trypanothione disulfide | ChEMBL. | 19414258 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Trypanosoma brucei gambiense | 19414258 | ||
| Plasmodium falciparum | ChEMBL23 | 19414258 |
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.
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
- ChEMBL: CHEMBL563867
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.