Detailed information for compound 1661553

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 706.782 | Formula: C37H46N4O10
  • H donors: 10 H acceptors: 11 LogP: 1.13 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(c1[nH]c(nc1CC1CCCCCC1)c1ccc2c(c1)cccc2)Nc1cc(cc(c1)C(=O)O)C(=O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
  • InChi: 1S/C30H29N3O5.C7H17NO5/c34-28(31-24-16-22(29(35)36)15-23(17-24)30(37)38)26-25(13-18-7-3-1-2-4-8-18)32-27(33-26)21-12-11-19-9-5-6-10-20(19)14-21;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6,9-12,14-18H,1-4,7-8,13H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
  • InChiKey: SLLLMOOWBGUXCH-WZTVWXICSA-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 B receptor Starlite/ChEMBL References
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus intermediate filament protein 0.0027 0.0553 0.2772
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1994 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0028 0.061 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0028 0.061 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.0553 0.2772
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1994 0.1994
Entamoeba histolytica hypothetical protein 0.0028 0.061 0.5
Brugia malayi sulfakinin receptor protein 0.0261 1 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0028 0.061 0.306
Schistosoma mansoni multidrug resistance protein 0.0028 0.061 0.0399
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0661 0.0661
Echinococcus granulosus multidrug resistance associated protein 4 0.0021 0.0349 0.175
Trypanosoma cruzi multidrug resistance protein E, putative 0.0028 0.061 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0661 0.0608
Entamoeba histolytica ABC transporter, putative 0.0028 0.061 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0028 0.061 0.5
Echinococcus granulosus lamin 0.0027 0.0553 0.2772
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0028 0.061 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.6181 0.6181
Onchocerca volvulus 0.0027 0.0553 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1994 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0028 0.061 0.5
Schistosoma mansoni multidrug resistance protein 0.0028 0.061 0.0399
Echinococcus multilocularis musashi 0.0027 0.0553 0.2772
Brugia malayi multidrug resistance related protein 1 0.0028 0.061 0.0557
Echinococcus multilocularis multidrug resistance associated protein 4 0.0021 0.0349 0.175
Brugia malayi intermediate filament protein 0.0027 0.0553 0.0499
Echinococcus multilocularis multidrug resistance associated protein 7 0.0028 0.061 0.306
Entamoeba histolytica ATP-binding cassette protein, putative 0.0028 0.061 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1994 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1994 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.061 0.061
Schistosoma mansoni multidrug resistance protein 0.0028 0.061 0.0399
Giardia lamblia Multidrug resistance-associated protein 1 0.0028 0.061 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0028 0.061 1
Onchocerca volvulus 0.0027 0.0553 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0533 0.0533
Echinococcus granulosus multidrug resistance associated protein 1 0.0028 0.061 0.306
Loa Loa (eye worm) hypothetical protein 0.0028 0.0601 0.0601
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0166 0.6181 0.6181
Leishmania major p-glycoprotein e 0.0028 0.061 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.061 0.061
Echinococcus multilocularis lamin 0.0027 0.0553 0.2772
Giardia lamblia Multidrug resistance-associated protein 1 0.0028 0.061 1
Schistosoma mansoni multidrug resistance protein 0.0028 0.061 0.0399
Loa Loa (eye worm) hypothetical protein 0.0027 0.0553 0.0553
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0028 0.061 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0022 0.0358 0.0358
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0028 0.061 0.061
Entamoeba histolytica ATP-binding cassette protein, putative 0.0028 0.061 0.5
Toxoplasma gondii hypothetical protein 0.0166 0.6181 1
Echinococcus granulosus lamin dm0 0.0027 0.0553 0.2772
Loa Loa (eye worm) hypothetical protein 0.0166 0.6181 0.6181
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.1994 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0028 0.061 0.306
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0553 0.0499
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1994 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1994 0.1994
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0028 0.061 0.5
Giardia lamblia MRP-like ABC transporter 0.0028 0.061 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1994 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.6181 0.6181
Entamoeba histolytica multidrug resistance protein, putative 0.0028 0.061 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1994 0.1949
Trypanosoma brucei p-glycoprotein 0.0028 0.061 0.5
Trypanosoma brucei multidrug resistance protein E 0.0028 0.061 0.5
Leishmania major pentamidine resistance protein 1 0.0028 0.061 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0028 0.061 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0553 0.0553
Brugia malayi ABC transporter transmembrane region family protein 0.0028 0.061 0.0557
Entamoeba histolytica ATP-binding cassette protein, putative 0.0028 0.061 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.1994 0.1994
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0553 0.0553
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0057 0.0057
Leishmania major ABC-thiol transporter 0.0028 0.061 0.5
Brugia malayi TAR-binding protein 0.0062 0.1994 0.1949
Giardia lamblia ABC transporter, putative 0.0028 0.061 1
Brugia malayi RNA binding protein 0.0062 0.1994 0.1949

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.6 Inhibition of 20 pM [125I]-BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor ChEMBL. 16250638
Ki (binding) = -5.5 Inhibition of 20 pM [125I]-BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor ChEMBL. 16250638

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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