Detailed information for compound 1465934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 671.869 | Formula: C39H53N5O5
  • H donors: 1 H acceptors: 4 LogP: 6.46 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)NCC1CCCN(C1)C(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(cc1)C1CCCCC1)c1ccccc1
  • InChi: 1S/C39H53N5O5/c1-38(2,3)49-37(48)40-25-29-11-10-22-42(26-29)34(45)27-43-28-44(33-14-8-5-9-15-33)39(36(43)47)20-23-41(24-21-39)35(46)32-18-16-31(17-19-32)30-12-6-4-7-13-30/h5,8-9,14-19,29-30H,4,6-7,10-13,20-28H2,1-3H3,(H,40,48)
  • InChiKey: ATVBIUUWKNUTRX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NPC1-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206

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
Brugia malayi Trypsin family protein 0.0203 0.2123 0.75
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Toxoplasma gondii kringle domain-containing protein 0.0232 0.2535 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.2123
Brugia malayi Trypsin family protein 0.0203 0.2123 0.75
Loa Loa (eye worm) TK/ROR protein kinase 0.0232 0.2535 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Echinococcus granulosus glycoprotein Antigen 5 0.0203 0.2123 0.1455
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0203 0.2123 0.75
Brugia malayi Trypsin-like protease protein 5 0.0203 0.2123 0.75
Loa Loa (eye worm) hypothetical protein 0.0119 0.0887 0.3335
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Mycobacterium ulcerans hypothetical protein 0.0203 0.2123 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.0782 0.0782
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Leishmania major hypothetical protein, conserved 0.0232 0.2535 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0742 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Onchocerca volvulus 0.0232 0.2535 1
Echinococcus multilocularis enteropeptidase 0.0203 0.2123 0.2123
Brugia malayi Protein kinase domain containing protein 0.0232 0.2535 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2535 1
Schistosoma mansoni hypothetical protein 0.0232 0.2535 0.1784
Brugia malayi Trypsin family protein 0.0203 0.2123 0.75
Echinococcus granulosus transmembrane protease serine 3 0.0203 0.2123 0.1455
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0232 0.2535 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0203 0.2123 0.1455
Schistosoma mansoni hypothetical protein 0.0203 0.2123 0.1331
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Loa Loa (eye worm) trypsin family protein 0.0203 0.2123 0.8334
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.2766 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0203 0.2123 0.2123
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0887 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Echinococcus multilocularis Mastin 0.0203 0.2123 0.2123
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Brugia malayi Kringle domain containing protein 0.0232 0.2535 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0887 0.0114
Echinococcus multilocularis transmembrane protease serine 3 0.0203 0.2123 0.2123
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Echinococcus granulosus tissue type plasminogen activator 0.0232 0.2535 0.1902
Plasmodium falciparum cysteine repeat modular protein 1 0.0232 0.2535 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Schistosoma mansoni hypothetical protein 0.0203 0.2123 0.1331
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1633 0.1633
Trypanosoma cruzi hypothetical protein, conserved 0.0232 0.2535 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.2123 0.8334
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Echinococcus granulosus enteropeptidase 0.0203 0.2123 0.1455
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0887 0.0887
Brugia malayi hypothetical protein 0.0203 0.2123 0.75
Echinococcus multilocularis tissue type plasminogen activator 0.0232 0.2535 0.2535
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Echinococcus multilocularis glycoprotein Antigen 5 0.0203 0.2123 0.2123
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0203 0.2123 0.1455
Echinococcus granulosus Mastin 0.0203 0.2123 0.1455
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1633 0.0924
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0203 0.2123 0.1331
Brugia malayi Trypsin family protein 0.0203 0.2123 0.75
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0203 0.2123 0.1331
Echinococcus multilocularis microtubule associated protein 2 0.0742 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0203 0.2123 0.1331

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 uM Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293 ChEMBL. 21030254

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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