Detailed information for compound 1465303

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.7 | Formula: C32H42N4O4
  • H donors: 1 H acceptors: 4 LogP: 4.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1CCCN(C1)C(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1
  • InChi: 1S/C32H42N4O4/c1-31(2,3)26-13-11-25(12-14-26)29(39)33-18-15-32(16-19-33)30(40)35(23-36(32)27-9-5-4-6-10-27)21-28(38)34-17-7-8-24(20-34)22-37/h4-6,9-14,24,37H,7-8,15-23H2,1-3H3
  • InChiKey: KAWCBEFXXXJQMI-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 granulosus expressed conserved protein 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
Entamoeba histolytica Niemann-Pick C1 protein, 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
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
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
Echinococcus granulosus Niemann Pick C1 protein 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 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 granulosus 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

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 hypothetical protein 0.0092 0.0649 0.5
Leishmania major glutaminyl cyclase, putative 0.0092 0.0649 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0092 0.0649 0.0649
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.0649 0.0572
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0578 1 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0092 0.0649 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0578 1 1
Toxoplasma gondii hypothetical protein 0.0092 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.0649 0.0572
Loa Loa (eye worm) hypothetical protein 0.0092 0.0649 0.0572
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.1167 0.1167
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0092 0.0649 0.0649
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0649 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0578 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0092 0.0649 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0092 0.0649 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.0119 0.1167 0.1094
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.1167 0.0554
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.2149 0.2149
Loa Loa (eye worm) hypothetical protein 0.0578 1 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0578 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1203 0.0592
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0649 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.1167 0.0554
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0092 0.0649 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0092 0.0649 0.5
Echinococcus granulosus expressed conserved protein 0.0112 0.1028 0.0406
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.2149 0.1604
Mycobacterium tuberculosis Conserved protein 0.0092 0.0649 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0092 0.0649 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0092 0.0649 0.0649
Loa Loa (eye worm) hypothetical protein 0.0092 0.0649 0.0572
Leishmania major hypothetical protein, conserved 0.0092 0.0649 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.1167 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0092 0.0649 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0092 0.0649 0.0572

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.2 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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