Detailed information for compound 310495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 787.984 | Formula: C44H61N5O8
  • H donors: 5 H acceptors: 6 LogP: 6.84 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC(C)C
  • InChi: 1S/C44H61N5O8/c1-29(2)24-35(40(52)48-38(30(3)4)41(53)56-8)46-42(54)49(27-33-22-16-11-17-23-33)28-37(50)34(25-31-18-12-9-13-19-31)45-39(51)36(26-32-20-14-10-15-21-32)47-43(55)57-44(5,6)7/h9-23,29-30,34-38,50H,24-28H2,1-8H3,(H,45,51)(H,46,54)(H,47,55)(H,48,52)/t34-,35-,36-,37+,38-/m0/s1
  • InChiKey: FCGCXNCKEPAINT-AKHKZFQHSA-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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831

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
Trypanosoma cruzi multidrug resistance protein E, putative 0.0113 0.0171 0.9256
Loa Loa (eye worm) hypothetical protein 0.1624 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0113 0.0171 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0113 0.0171 0.1257
Entamoeba histolytica ABC transporter, putative 0.0113 0.0171 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0113 0.0171 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0113 0.0171 0.1257
Entamoeba histolytica ATP-binding cassette protein, putative 0.0113 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.0171 0.0165
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0113 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.1624 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0113 0.0171 0.1257
Entamoeba histolytica multidrug resistance protein, putative 0.0113 0.0171 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0113 0.0171 0.9256
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0673 0.3811 0.3807
Giardia lamblia Multidrug resistance-associated protein 1 0.0113 0.0171 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0113 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.0165 0.0159
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.1359 0.1209
Loa Loa (eye worm) hypothetical protein 0.0113 0.0171 0.0165
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.0185 1
Loa Loa (eye worm) hypothetical protein 0.0673 0.3811 0.3807
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.1359 0.1354
Leishmania major ABC-thiol transporter 0.0113 0.0171 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0113 0.0171 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.0185 1
Toxoplasma gondii hypothetical protein 0.0673 0.3811 1
Loa Loa (eye worm) hypothetical protein 0.1425 0.87 0.8699
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.1624 1 1
Loa Loa (eye worm) hypothetical protein 0.0673 0.3811 0.3807
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.1359 1
Leishmania major pentamidine resistance protein 1 0.0113 0.0171 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0113 0.0171 0.9256
Loa Loa (eye worm) hypothetical protein 0.0673 0.3811 0.3807
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0113 0.0171 0.0165
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.0185 1
Leishmania major p-glycoprotein e 0.0113 0.0171 0.5
Giardia lamblia ABC transporter, putative 0.0113 0.0171 1
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.1359 0.1209
Entamoeba histolytica hypothetical protein 0.0113 0.0171 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0113 0.0171 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.1359 1
Giardia lamblia MRP-like ABC transporter 0.0113 0.0171 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0113 0.0171 0.1257
Giardia lamblia Multidrug resistance-associated protein 1 0.0113 0.0171 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0113 0.0171 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM Inhibition of amyloid-beta production in Chinese hamster ovary (CHO) cells expressing human amyloid precursor protein (APP) ChEMBL. 15050631
IC50 (functional) = 0.5 uM Inhibition of amyloid-beta production in Chinese hamster ovary (CHO) cells expressing human amyloid precursor protein (APP) ChEMBL. 15050631

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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