Detailed information for compound 501010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.506 | Formula: C27H26N2O4
  • H donors: 1 H acceptors: 3 LogP: 5.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)C)CC(c1ccccc1OC)C(=O)O
  • InChi: 1S/C27H26N2O4/c1-18-8-10-19(11-9-18)25-17-20(28-29(25)21-12-14-22(32-2)15-13-21)16-24(27(30)31)23-6-4-5-7-26(23)33-3/h4-15,17,24H,16H2,1-3H3,(H,30,31)
  • InChiKey: XUNSFHJCSYRYBZ-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 cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR cholecystokinin A receptor 428 aa 373 aa 19.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0142 0.0598 0.1516
Schistosoma mansoni glutamate receptor kainate 0.0155 0.0721 0.0669
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0171 0.0881 0.2235
Echinococcus granulosus serotonin transporter 0.0218 0.1357 0.3441
Brugia malayi sulfakinin receptor protein 0.027 0.1883 0.1553
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0475 0.3944 0.3801
Schistosoma mansoni glutamate receptor AMPA 0.0155 0.0721 0.0669
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0171 0.0881 0.2235
Echinococcus multilocularis nmda type glutamate receptor 0.014 0.0575 0.1457
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0142 0.0598 0.0377
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1078 1 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0475 0.3944 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1078 1 0.5
Loa Loa (eye worm) serotonin transporter b 0.0218 0.1357 0.1154
Loa Loa (eye worm) hypothetical protein 0.0218 0.1357 0.1154
Schistosoma mansoni voltage-gated potassium channel 0.0133 0.0503 0.004
Schistosoma mansoni sodium/chloride dependent transporter 0.0218 0.1357 0.2511
Loa Loa (eye worm) solute carrier family 6 member 4 0.0218 0.1357 0.1154
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0122 0.0391 0.0991
Leishmania major C-8 sterol isomerase-like protein 0.1078 1 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0142 0.0598 0.1516
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0475 0.3944 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.0881 0.2235
Treponema pallidum sodium- and chloride- dependent transporter 0.0218 0.1357 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0155 0.0721 0.0343
Echinococcus granulosus glutamate NMDA receptor subunit 0.0328 0.2468 0.6257
Schistosoma mansoni ATP-binding cassette transporter 0.0155 0.0721 0.0669
Loa Loa (eye worm) hypothetical protein 0.027 0.1883 0.1693
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0218 0.1357 0.1005
Loa Loa (eye worm) hypothetical protein 0.0218 0.1357 0.1154
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.0881 0.2235
Echinococcus multilocularis serotonin transporter 0.0218 0.1357 0.3441
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0142 0.0598 0.1516
Echinococcus granulosus nmda type glutamate receptor 0.0099 0.0161 0.0407
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0142 0.0598 0.0216
Brugia malayi Serotonin receptor 0.0463 0.382 0.3568
Brugia malayi Glutamate receptor 1 precursor 0.0155 0.0721 0.0343
Echinococcus multilocularis serotonin receptor 0.0132 0.0489 0.1241
Loa Loa (eye worm) hypothetical protein 0.0132 0.0489 0.0266
Schistosoma mansoni glutamate receptor NMDA 0.0253 0.1713 0.3543
Echinococcus multilocularis glutamate receptor 2 0.0155 0.0721 0.1827
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.0881 0.2235
Schistosoma mansoni glutamate receptor NMDA 0.0328 0.2468 0.5727
Echinococcus multilocularis serotonin receptor 0.0132 0.0489 0.1241
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.0881 0.2235
Schistosoma mansoni glutamate receptor kainate 0.0155 0.0721 0.0669
Echinococcus granulosus biogenic amine 5HT receptor 0.0132 0.0489 0.1241
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0142 0.0598 0.1516
Schistosoma mansoni voltage-gated potassium channel 0.0133 0.0503 0.004
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0171 0.0881 0.2235
Echinococcus multilocularis glutamate receptor 2 0.0113 0.0307 0.0778
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0122 0.0391 0.0165
Echinococcus multilocularis glutamate receptor 2 0.0171 0.0881 0.2235
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0122 0.0391 0.0991
Loa Loa (eye worm) hypothetical protein 0.0218 0.1357 0.1154
Brugia malayi hypothetical protein 0.0219 0.1364 0.1012
Loa Loa (eye worm) hypothetical protein 0.1078 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0142 0.0598 0.1516
Echinococcus granulosus glutamate receptor 2 0.0113 0.0307 0.0778
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0114 0.031 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0114 0.031 0.5
Echinococcus granulosus leukotriene A 4 hydrolase 0.0475 0.3944 1
Brugia malayi hypothetical protein 0.027 0.1883 0.1553
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0218 0.1357 0.2511
Schistosoma mansoni glutamate receptor AMPA 0.0155 0.0721 0.0669
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0142 0.0598 0.1516
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0171 0.0881 0.2235
Echinococcus multilocularis nmda type glutamate receptor 0.0099 0.0161 0.0407
Loa Loa (eye worm) glutamate receptor 1 0.0155 0.0721 0.0503
Loa Loa (eye worm) norepinephrine transporter 0.0218 0.1357 0.1154
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0328 0.2468 0.6257
Schistosoma mansoni glutamate receptor kainate 0.0155 0.0721 0.0669
Loa Loa (eye worm) hypothetical protein 0.0142 0.0598 0.0377
Echinococcus granulosus nmda type glutamate receptor 0.014 0.0575 0.1457
Echinococcus granulosus glutamate receptor 2 0.0171 0.0881 0.2235
Loa Loa (eye worm) glutamate receptor 2 0.0155 0.0721 0.0503
Loa Loa (eye worm) hypothetical protein 0.0551 0.4704 0.458
Loa Loa (eye worm) hypothetical protein 0.0132 0.0489 0.0266
Onchocerca volvulus 0.0218 0.1357 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.6 Binding affinity to human CCK1 receptor ChEMBL. 17933530
Log Ki (binding) = 7.6 Binding affinity to human CCK1 receptor ChEMBL. 17933530

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.
 
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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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