Detailed information for compound 975872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.327 | Formula: C23H19IN4O2
  • H donors: 2 H acceptors: 2 LogP: 4.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: [125I]c1cccc(c1)NC(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
  • InChi: 1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m1/s1/i24-2
  • InChiKey: VLKJKVMACAESPP-BHHOHBANSA-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
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor 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 hypothetical 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
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi Peroxidasin 0.1616 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0522 0.2247 0.2247
Onchocerca volvulus Putative cubilin 0.0522 0.2247 0.2247
Onchocerca volvulus Peroxidase homolog 0.1616 1 1
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Echinococcus multilocularis neurogenic locus protein delta 0.0522 0.2247 0.033
Echinococcus granulosus peroxidasin 0.1616 1 1
Onchocerca volvulus 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus 0.0522 0.2247 0.2247
Brugia malayi Calcium binding EGF domain containing protein 0.0522 0.2247 0.2247
Echinococcus multilocularis fat cadherin tumor suppressor 0.0522 0.2247 0.033
Echinococcus granulosus neurogenic locus notch protein 0.0522 0.2247 0.033
Onchocerca volvulus Peroxidase homolog 0.1616 1 1
Onchocerca volvulus Neurogenic locus notch homolog 0.0522 0.2247 0.2247
Echinococcus multilocularis peroxidasin 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Echinococcus granulosus neurogenic locus notch protein 4 0.0522 0.2247 0.033
Schistosoma mansoni septate junction protein 0.0522 0.2247 0.2247
Brugia malayi Delta serrate ligand family protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Onchocerca volvulus Peroxidasin homolog 0.1616 1 1
Echinococcus multilocularis neural cadherin 0.0522 0.2247 0.033
Schistosoma mansoni gamma-secretase subunit aph-1 0.0485 0.1983 0.1983
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi GCC2 and GCC3 family protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Giardia lamblia High cysteine protein 0.0522 0.2247 0.5
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus 0.0522 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) Notch2 0.0522 0.2247 0.2247
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Brugia malayi Animal haem peroxidase family protein 0.1616 1 1
Loa Loa (eye worm) notch protein 0.0522 0.2247 0.2247
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Onchocerca volvulus Slit protein homolog 0.0522 0.2247 0.2247
Echinococcus granulosus slit 2 protein 0.0522 0.2247 0.033
Echinococcus granulosus delta-like protein 1 0.0522 0.2247 0.033
Echinococcus granulosus notch 0.0522 0.2247 0.033
Onchocerca volvulus 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Brugia malayi Blistered cuticle protein 3 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Echinococcus granulosus neural cadherin 0.0522 0.2247 0.033
Echinococcus granulosus fibropellin Ia 0.0522 0.2247 0.033
Brugia malayi Calcium binding EGF domain containing protein 0.0522 0.2247 0.2247
Brugia malayi sulfakinin receptor protein 0.0525 0.2269 0.2269
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0522 0.2247 0.2247
Brugia malayi Cadherin domain containing protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0522 0.2247 0.5
Echinococcus granulosus protein jagged 2 0.0522 0.2247 0.033
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0485 0.1983 0.1983
Brugia malayi Animal haem peroxidase family protein 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.1616 1 1
Echinococcus multilocularis fibropellin Ia 0.0522 0.2247 0.033
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus 0.1616 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) animal heme peroxidase 0.1616 1 1
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi gamma-secretase subunit aph-1 0.0485 0.1983 0.1983
Echinococcus multilocularis protein jagged 1 0.0522 0.2247 0.033
Onchocerca volvulus Dual oxidase homolog 0.1616 1 1
Brugia malayi Animal haem peroxidase family protein 0.1616 1 1
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Echinococcus multilocularis protein jagged 2 0.0522 0.2247 0.033
Onchocerca volvulus Peroxidasin homolog 0.1616 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1616 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1616 1 1
Brugia malayi Animal haem peroxidase family protein 0.1616 1 1
Echinococcus multilocularis slit 2 protein 0.0522 0.2247 0.033
Onchocerca volvulus 0.1616 1 1
Echinococcus granulosus protein jagged 1 0.0522 0.2247 0.033
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Echinococcus granulosus protein jagged 2 0.0522 0.2247 0.033
Schistosoma mansoni cell polarity protein 0.0522 0.2247 0.2247
Schistosoma mansoni laminin gamma-3 chain 0.0522 0.2247 0.2247
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Echinococcus granulosus neurogenic locus notch protein 0.0522 0.2247 0.033
Echinococcus granulosus protein jagged 1 0.0522 0.2247 0.033
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Brugia malayi Muscle positioning protein 4 0.0522 0.2247 0.2247
Echinococcus multilocularis protein jagged 1 0.0522 0.2247 0.033
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Echinococcus multilocularis neurogenic locus notch protein 0.0522 0.2247 0.033
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Schistosoma mansoni slit 0.0522 0.2247 0.2247
Echinococcus multilocularis neurogenic locus protein delta 0.0522 0.2247 0.033
Schistosoma mansoni peroxidasin 0.1616 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0522 0.2247 0.033
Echinococcus multilocularis notch 0.0522 0.2247 0.033
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi hypothetical protein 0.0525 0.2269 0.2269
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi Animal haem peroxidase family protein 0.1616 1 1
Echinococcus granulosus neurogenic locus protein delta 0.0522 0.2247 0.033
Schistosoma mansoni peroxidasin 0.1616 1 1
Schistosoma mansoni notch 0.0522 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus Chorion peroxidase homolog 0.1616 1 1
Brugia malayi EGF-like domain containing protein 0.0522 0.2247 0.2247
Onchocerca volvulus 0.1616 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1616 1 1
Brugia malayi notch-like transmembrane receptor 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0522 0.2247 0.2247
Echinococcus multilocularis neurogenic locus notch protein 0.0522 0.2247 0.033
Loa Loa (eye worm) hypothetical protein 0.0522 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0522 0.2247 0.2247
Brugia malayi Cadherin domain containing protein 0.0522 0.2247 0.2247
Loa Loa (eye worm) hypothetical protein 0.0525 0.2269 0.2269

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of [125I](R)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1Hbenzo[e][1,4]diazepin-3-yl)urea from human CCK2 receptor expressed in CHO cells by gamma spectrometry ChEMBL. 19271701
Activity (binding) = 0 disintegrations/minute Displacement of [125I]CCK from CCK1 receptor in human medullary thyroid carcinoma assessed as binding density per mg of tissue by autoradiography ChEMBL. 19271701
Activity (binding) = 961 disintegrations/minute Displacement of [125I]CCK from CCK1 receptor in human gastrointestinal stromal tumor assessed as binding density per mg of tissue by autoradiography ChEMBL. 19271701
Activity (binding) = 3148 disintegrations/minute Displacement of [125I]CCK from CCK1 receptor in human meningiomas assessed as binding density per mg of tissue by autoradiography ChEMBL. 19271701
Activity (binding) = 5983 disintegrations/minute Displacement of [125I]CCK from CCK1 receptor in human muscular layer of gall bladder assessed as binding density per mg of tissue by autoradiography ChEMBL. 19271701
Kd (binding) = 8.94 Binding affinity to human CCK1 receptor expressed in CHO cell membrane by saturation binding assay ChEMBL. 19271701
Ki (binding) = 6.76 Displacement of [125I](S)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)urea from human CCK1 receptor expressed in CHO cells by gamma spectrometry ChEMBL. 19271701
Ki (binding) = 9 Displacement of [125I](R)-1-(3-iodophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1Hbenzo[e][1,4]diazepin-3-yl)urea from human CCK2 receptor expressed in CHO cells by gamma spectrometry ChEMBL. 19271701

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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