Detailed information for compound 44067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 741.925 | Formula: C37H43N9O4S2
  • H donors: 6 H acceptors: 4 LogP: 3.85 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(OCCc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)NCCCNCCSCc1csc(n1)C=C(N)N
  • InChi: 1S/C37H43N9O4S2/c1-46-30-14-6-5-13-29(30)33(26-10-3-2-4-11-26)44-34(35(46)47)45-36(48)43-27-12-7-9-25(21-27)15-19-50-37(49)41-17-8-16-40-18-20-51-23-28-24-52-32(42-28)22-31(38)39/h2-7,9-14,21-22,24,34,40H,8,15-20,23,38-39H2,1H3,(H,41,49)(H2,43,45,48)/t34-/m0/s1
  • InChiKey: AYOSCIGSRGQEHC-UMSFTDKQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus cholecystokinin A receptor Starlite/ChEMBL No references
Rattus norvegicus Histamine H2 receptor Starlite/ChEMBL No references
Mus musculus cholecystokinin B receptor Starlite/ChEMBL No references
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
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
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Histamine H2 receptor   358 aa 327 aa 25.1 %
Onchocerca volvulus Histamine H2 receptor   358 aa 341 aa 32.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 333 aa 24.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   358 aa 368 aa 32.1 %
Brugia malayi ORL1-like opioid receptor Histamine H2 receptor   358 aa 293 aa 24.6 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 308 aa 25.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 343 aa 24.5 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   358 aa 293 aa 21.2 %
Onchocerca volvulus Histamine H2 receptor   358 aa 372 aa 23.4 %
Echinococcus granulosus neuropeptide receptor Histamine H2 receptor   358 aa 291 aa 22.3 %
Onchocerca volvulus Histamine H2 receptor   358 aa 301 aa 21.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   358 aa 390 aa 30.5 %
Echinococcus multilocularis neuropeptide receptor Histamine H2 receptor   358 aa 297 aa 22.6 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   358 aa 343 aa 21.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   358 aa 324 aa 27.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   358 aa 330 aa 23.6 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   358 aa 389 aa 22.4 %
Brugia malayi GnHR receptor homolog Histamine H2 receptor   358 aa 291 aa 20.3 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   358 aa 334 aa 24.6 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   358 aa 320 aa 27.8 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   358 aa 290 aa 23.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Histamine H2 receptor   358 aa 287 aa 23.0 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   358 aa 367 aa 22.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 307 aa 25.7 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   358 aa 344 aa 22.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Histamine H2 receptor   358 aa 302 aa 20.2 %
Onchocerca volvulus Histamine H2 receptor   358 aa 302 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   358 aa 327 aa 23.5 %
Schistosoma mansoni opsin-like receptor Histamine H2 receptor   358 aa 287 aa 22.3 %
Onchocerca volvulus Histamine H2 receptor   358 aa 306 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0113 0 0.5
Brugia malayi hypothetical protein 0.0267 0.0902 0.0902
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0113 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0113 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.1823 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0113 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0113 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0113 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0113 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0113 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 0.0902 0.0902
Echinococcus multilocularis thyroid hormone receptor alpha 0.0113 0 0.5
Schistosoma mansoni amine GPCR 0.0211 0.0572 1
Loa Loa (eye worm) hypothetical protein 0.1823 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0113 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0113 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0113 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0113 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0113 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0113 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0113 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0113 0 0.5
Brugia malayi sulfakinin receptor protein 0.0267 0.0902 0.0902
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0113 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37 nM Inhibitory activity against gastrin receptor. ChEMBL. No reference
IC50 (binding) = 37 nM Inhibitory activity against gastrin receptor. ChEMBL. No reference
IC50 (binding) = 300 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
IC50 (binding) = 300 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
IC50 (binding) = 1300 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
IC50 (binding) = 1300 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
Kd (functional) = 6.1 Antagonistic activity by inhibition histamine H2 receptor from rats. ChEMBL. No reference
pA2 (functional) = 6.1 Antagonistic activity by inhibition histamine H2 receptor from rats. ChEMBL. No reference
Ratio (binding) = 35 Ratio of IC50(gastrin) to IC50(CCK-A) ChEMBL. No reference
Ratio (binding) = 35 Ratio of IC50(gastrin) to IC50(CCK-A) ChEMBL. No reference

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

No literature references available for this target.

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