Detailed information for compound 157664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.5 | Formula: C19H27N3O4S
  • H donors: 3 H acceptors: 4 LogP: -0.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](CC(=O)O)NC(=O)c1cc2c(s1)CCN(C2=O)CCC1CCNCC1
  • InChi: 1S/C19H27N3O4S/c1-12(10-17(23)24)21-18(25)16-11-14-15(27-16)5-9-22(19(14)26)8-4-13-2-6-20-7-3-13/h11-13,20H,2-10H2,1H3,(H,21,25)(H,23,24)/t12-/m1/s1
  • InChiKey: FJNCIGVHDLBFBA-GFCCVEGCSA-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
Mycobacterium ulcerans proteasome PrcB 0.0423 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0158 0.2153 0.1669
Echinococcus multilocularis proteasome (prosome, macropain) 0.0423 1 1
Echinococcus multilocularis geminin 0.0176 0.2692 0.2241
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0423 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0423 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0158 0.2153 0.1669
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.032 0.695 0.6762
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0423 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0158 0.2153 0.1669
Brugia malayi hypothetical protein 0.0157 0.2127 0.2127
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0423 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0423 1 1
Echinococcus granulosus proteasome prosome macropain 0.0423 1 1
Echinococcus granulosus snurportin 1 0.032 0.695 0.6762
Echinococcus granulosus geminin 0.0176 0.2692 0.2241
Plasmodium vivax proteasome subunit beta type-1, putative 0.0158 0.2153 0.1669
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0158 0.2153 0.1669
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0158 0.2153 0.1669
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0423 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0423 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0423 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0423 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0158 0.2153 0.1669
Schistosoma mansoni hypothetical protein 0.0176 0.2692 0.2241
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0158 0.2153 0.1669
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0423 1 1
Schistosoma mansoni hypothetical protein 0.0176 0.2692 0.2241
Loa Loa (eye worm) proteasome subunit beta type 1 0.0158 0.2153 0.1669
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0423 1 1
Giardia lamblia Proteasome subunit beta type 1 0.0158 0.2153 0.1669
Schistosoma mansoni hypothetical protein 0.032 0.695 0.6762
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0158 0.2153 0.1669
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0158 0.2153 0.1669
Plasmodium falciparum proteasome subunit beta type-5 0.0423 1 1
Echinococcus multilocularis snurportin 1 0.032 0.695 0.6762
Loa Loa (eye worm) hypothetical protein 0.0157 0.2127 0.1642
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0158 0.2153 0.1669
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0423 1 0.5
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0158 0.2153 0.1669
Brugia malayi proteasome subunit beta type 1 0.0158 0.2153 0.2153
Toxoplasma gondii proteasome subunit beta type, putative 0.0423 1 1
Onchocerca volvulus 0.0157 0.2127 0.5
Brugia malayi proteasome subunit beta type 2 0.0105 0.0581 0.0581

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 220 nM Compound was evaluated for inhibition of ex vivo ADP mediated platelet aggregation of human gel filtered platelets ChEMBL. No reference
IC50 (functional) = 220 nM Compound was evaluated for inhibition of ex vivo ADP mediated platelet aggregation of human gel filtered platelets ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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