Detailed information for compound 211053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.677 | Formula: C34H38N2O4
  • H donors: 2 H acceptors: 4 LogP: 5.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1C2c3ccccc3C(C1C(=O)N1CCC[C@@H]1C(=O)O)c1c2cccc1)NCC1C2CC3CC1CC(C2)C3
  • InChi: 1S/C34H38N2O4/c37-32(35-17-26-20-13-18-12-19(15-20)16-21(26)14-18)30-28-22-6-1-3-8-24(22)29(25-9-4-2-7-23(25)28)31(30)33(38)36-11-5-10-27(36)34(39)40/h1-4,6-9,18-21,26-31H,5,10-17H2,(H,35,37)(H,39,40)/t18?,19?,20?,21?,26?,27-,28?,29?,30?,31?/m1/s1
  • InChiKey: ZAYXSRZXDHJYTC-NGYADYIBSA-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
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References
Mus musculus cholecystokinin B 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 mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
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 %
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 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
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 granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0079 0.0328 0.0469
Loa Loa (eye worm) hypothetical protein 0.0364 0.4292 0.6149
Loa Loa (eye worm) AGC/AKT protein kinase 0.0069 0.0186 0.0267
Echinococcus multilocularis RNA directed DNA polymerase 0.0169 0.158 0.158
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0143 0.1213 1
Brugia malayi Protein kinase domain containing protein 0.0069 0.0186 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0143 0.1213 1
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.0186 0.0526
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Echinococcus multilocularis protein kinase c epsilon type 0.0198 0.1981 0.1981
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Loa Loa (eye worm) hypothetical protein 0.0296 0.3338 0.4782
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0069 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0296 0.3338 0.4782
Trypanosoma brucei monoglyceride lipase, putative 0.0143 0.1213 1
Brugia malayi ShTK domain containing protein 0.0094 0.0541 0.0618
Echinococcus multilocularis jun protein 0.0081 0.0358 0.0358
Brugia malayi hypothetical protein 0.0261 0.2859 0.3995
Echinococcus granulosus protein kinase c iota type 0.0117 0.0861 0.0861
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0069 0.0186 0.0267
Loa Loa (eye worm) ShTK domain-containing protein 0.0094 0.0541 0.0775
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.0186 0.0526
Echinococcus granulosus protein kinase C gamma type 0.0245 0.2628 0.2628
Loa Loa (eye worm) hypothetical protein 0.0218 0.2255 0.323
Trypanosoma cruzi monoglyceride lipase, putative 0.0143 0.1213 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0075 0.0279 0.0904
Loa Loa (eye worm) hypothetical protein 0.0344 0.4013 0.5748
Echinococcus granulosus RNA directed DNA polymerase 0.0169 0.158 0.158
Schistosoma mansoni hypothetical protein 0.0066 0.0147 0.0417
Loa Loa (eye worm) hypothetical protein 0.0094 0.0541 0.0775
Loa Loa (eye worm) hypothetical protein 0.0169 0.158 0.2264
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0293 0.3302 0.3302
Loa Loa (eye worm) AGC/NDR protein kinase 0.0069 0.0186 0.0267
Brugia malayi Common central domain of tyrosinase family protein 0.0094 0.0541 0.0618
Echinococcus granulosus protein kinase c epsilon type 0.0198 0.1981 0.1981
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0094 0.0541 0.0618
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0094 0.0541 0.0618
Mycobacterium tuberculosis Probable oxidoreductase 0.0547 0.6824 1
Schistosoma mansoni fatty-acid amide hydrolase 0.031 0.3538 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0143 0.1213 1
Trichomonas vaginalis conserved hypothetical protein 0.0143 0.1213 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0541 0.0775
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0177 0.1694 0.2427
Brugia malayi amidase 0.031 0.3538 0.4985
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0069 0.0186 0.0186
Onchocerca volvulus 0.0064 0.0117 0.0349
Loa Loa (eye worm) ShTK domain-containing protein 0.0094 0.0541 0.0775
Plasmodium falciparum lysophospholipase, putative 0.0143 0.1213 0.5
Brugia malayi sulfakinin receptor protein 0.0261 0.2859 0.3995
Echinococcus multilocularis serine:threonine protein kinase 38 0.0069 0.0186 0.0186
Schistosoma mansoni atypical protein kinase C 0.0117 0.0861 0.2433
Trypanosoma brucei monoglyceride lipase, putative 0.0143 0.1213 1
Brugia malayi Hr1 repeat family protein 0.0069 0.0186 0.0101
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.0358 0.0358
Trichomonas vaginalis conserved hypothetical protein 0.0143 0.1213 1
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.0186 0.0526
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0143 0.1213 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0069 0.0186 0.0267
Echinococcus multilocularis serine threonine protein kinase 0.0245 0.2628 0.2628
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0069 0.0186 0.0267
Schistosoma mansoni tyrosinase precursor 0.0094 0.0541 0.1529
Onchocerca volvulus 0.0094 0.0541 0.1621
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0069 0.0186 0.0186
Echinococcus multilocularis fatty acid amide hydrolase 1 0.031 0.3538 0.3538
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0143 0.1213 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0069 0.0186 0.0267
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0069 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0558 0.698 1
Plasmodium falciparum lysophospholipase, putative 0.0143 0.1213 0.5
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Brugia malayi Protein kinase domain containing protein 0.0069 0.0186 0.0101
Echinococcus granulosus serine:threonine protein kinase N2 0.0069 0.0186 0.0186
Echinococcus multilocularis expressed protein 0.0775 1 1
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Echinococcus multilocularis serine:threonine protein kinase N2 0.0143 0.1213 0.1213
Echinococcus granulosus NDR protein kinase 0.0069 0.0186 0.0186
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.3302 0.9334
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0169 0.158 0.158
Echinococcus granulosus serine:threonine protein kinase N2 0.0075 0.0279 0.0279
Echinococcus multilocularis fatty acid amide hydrolase 1 0.031 0.3538 0.3538
Echinococcus granulosus fatty acid amide hydrolase 1 0.031 0.3538 0.3538
Schistosoma mansoni jun-related protein 0.0066 0.0147 0.0417
Echinococcus multilocularis protein kinase c iota type 0.0117 0.0861 0.0861
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.0358 0.0358
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0143 0.1213 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.031 0.3538 0.3538
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0069 0.0186 0.0186
Brugia malayi Protein kinase c protein 2 0.0226 0.2369 0.3282
Loa Loa (eye worm) hypothetical protein 0.0261 0.2859 0.4096
Plasmodium falciparum esterase, putative 0.0143 0.1213 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.3302 0.9334
Brugia malayi p70 ribosomal S6 kinase beta 0.0069 0.0186 0.0101
Echinococcus multilocularis serine:threonine protein kinase N2 0.0069 0.0186 0.0186
Brugia malayi small heat shock protein 0.0558 0.698 1
Plasmodium falciparum lysophospholipase, putative 0.0143 0.1213 0.5
Toxoplasma gondii AGC kinase 0.0069 0.0186 0.5
Schistosoma mansoni serine/threonine kinase 0.0069 0.0186 0.0526
Brugia malayi bZIP transcription factor family protein 0.0081 0.0358 0.0352
Echinococcus granulosus Protein kinase C brain isozyme 0.0293 0.3302 0.3302
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0094 0.0541 0.0618
Schistosoma mansoni tyrosinase precursor 0.0094 0.0541 0.1529
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Onchocerca volvulus 0.0094 0.0541 0.1621
Plasmodium vivax PST-A protein 0.0143 0.1213 0.5
Onchocerca volvulus 0.0296 0.3338 1
Schistosoma mansoni amidase 0.031 0.3538 1
Loa Loa (eye worm) hypothetical protein 0.0296 0.3338 0.4782
Loa Loa (eye worm) tyrosinase 1 0.0094 0.0541 0.0775
Loa Loa (eye worm) AGC/PKN protein kinase 0.0069 0.0186 0.0267
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Onchocerca volvulus 0.0094 0.0541 0.1621
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.1981 0.5598
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0069 0.0186 0.0186
Onchocerca volvulus 0.0094 0.0541 0.1621
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0143 0.1213 1
Loa Loa (eye worm) hypothetical protein 0.031 0.3538 0.5069
Leishmania major monoglyceride lipase, putative 0.0143 0.1213 0.5
Echinococcus granulosus jun protein 0.0081 0.0358 0.0358
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.0186 0.0526
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0143 0.1213 1
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Mycobacterium ulcerans short chain dehydrogenase 0.0547 0.6824 1
Trichomonas vaginalis AGC family protein kinase 0.0069 0.0186 0.0196
Brugia malayi Protein kinase domain containing protein 0.0069 0.0186 0.0101
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0198 0.1981 0.2838
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0094 0.0541 0.0618
Brugia malayi protein kinase C II. 0.0198 0.1981 0.2716
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0143 0.1213 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.05 Tested for its receptor affinity from competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates ChEMBL. 7966125
Ki (binding) = -5.09 Tested for its receptor affinity from competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells ChEMBL. 7966125
Log Ki (binding) = 5.09 Tested for its receptor affinity from competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells ChEMBL. 7966125
Log Ki (binding) = 6.05 Tested for its receptor affinity from competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates ChEMBL. 7966125
pKB (functional) = 6.44 Tested in gastric acid secretion assay by single shifts of pentagastrin concentration-effect curves in the isolated lumen-perfused immature rat stomach; Inactive at the concentration of 10e-5 M ChEMBL. 7966125

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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