Detailed information for compound 43364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 695.632 | Formula: C36H40Cl2N4O6
  • H donors: 4 H acceptors: 6 LogP: 6.21 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@H](C(=O)Nc1ccc2c(c1)cccc2)CCC(=O)O)CCC(C(=O)N1CCC2(CC1)CCCC2)NC(=O)c1cc(Cl)cc(c1)Cl
  • InChi: 1S/C36H40Cl2N4O6/c37-26-19-25(20-27(38)22-26)33(46)41-30(35(48)42-17-15-36(16-18-42)13-3-4-14-36)9-11-31(43)40-29(10-12-32(44)45)34(47)39-28-8-7-23-5-1-2-6-24(23)21-28/h1-2,5-8,19-22,29-30H,3-4,9-18H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/t29-,30?/m1/s1
  • InChiKey: NWWZTXLKVDCJHV-IDCGIGBZSA-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
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi hypothetical protein 0.0261 0.0493 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Schistosoma mansoni hypothetical protein 0.0332 0.0659 0.4411
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0026 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0128 0.018 0.3657
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0128 0.018 0.3657
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0128 0.018 0.3657
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.1462 1
Brugia malayi Ets-domain containing protein 0.0071 0.0048 0.0964
Trichomonas vaginalis conserved hypothetical protein 0.1087 0.2426 0.2287
Schistosoma mansoni gabp alpha 0.0071 0.0048 0.0151
Trichomonas vaginalis Sialidase-1 precursor, putative 0.4324 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.018 0.1077
Brugia malayi Fli-1 protein 0.0215 0.0385 0.7812
Echinococcus granulosus geminin 0.0332 0.0659 0.4411
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0128 0.018 0.5
Brugia malayi sulfakinin receptor protein 0.0261 0.0493 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0128 0.018 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0128 0.018 0.1076
Trypanosoma brucei hypothetical protein, conserved 0.0227 0.0412 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0026 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0128 0.018 0.5
Schistosoma mansoni hypothetical protein 0.0332 0.0659 0.4411
Schistosoma mansoni ets-related 0.0215 0.0385 0.2502
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0128 0.018 0.1076
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0026 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0128 0.018 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0128 0.018 0.3657
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0026 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.018 0.1077
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.0204 0.1244
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0128 0.018 0.1076
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0048 0.0151
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0048 0.0964
Schistosoma mansoni thyroid hormone receptor 0.0138 0.0204 0.1244
Schistosoma mansoni thyroid hormone receptor 0.0138 0.0204 0.1244
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0048 0.0151
Schistosoma mansoni hypothetical protein 0.0128 0.018 0.1077
Echinococcus granulosus microtubule associated protein 2 0.0675 0.1462 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0023 0.0476
Trypanosoma brucei hypothetical protein, conserved 0.0227 0.0412 1
Loa Loa (eye worm) fli-1 protein 0.0215 0.0385 0.7812
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.1462 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.0493 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0128 0.018 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0227 0.0412 1
Brugia malayi Ets-domain containing protein 0.0071 0.0048 0.0964
Echinococcus multilocularis geminin 0.0332 0.0659 0.4411

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.000000032 M In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells ChEMBL. 8568800
IC50 (functional) = 0.000000032 M In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells ChEMBL. 8568800
IC50 (binding) = 0.000000657 M Inhibition of binding of [3H]-N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex ChEMBL. 8568800
IC50 (binding) = 0.000000657 M Inhibition of binding of [3H]-N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex ChEMBL. 8568800

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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