Detailed information for compound 101752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 920.017 | Formula: C49H57N7O11
  • H donors: 7 H acceptors: 9 LogP: 4.81 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)c1ccc2c(c1)ccc(c2)OC(=O)C
  • InChi: 1S/C49H57N7O11/c1-29(57)66-35-21-20-31-24-33(19-18-32(31)25-35)44(61)51-22-12-11-17-38(45(62)54-40(27-42(58)59)47(64)56(5)41(43(50)60)23-30-13-7-6-8-14-30)53-46(63)39(55-48(65)67-49(2,3)4)26-34-28-52-37-16-10-9-15-36(34)37/h6-10,13-16,18-21,24-25,28,38-41,52H,11-12,17,22-23,26-27H2,1-5H3,(H2,50,60)(H,51,61)(H,53,63)(H,54,62)(H,55,65)(H,58,59)/t38-,39-,40-,41-/m0/s1
  • InChiKey: UFHHKCDGLUBGJY-MFDNGWNGSA-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
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
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 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
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 397 aa 29.0 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
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 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0172 0.5703 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.623 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.623 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.3689 1
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0423 0.1148
Schistosoma mansoni hypothetical protein 0.0172 0.5703 1
Echinococcus granulosus thymidylate synthase 0.013 0.3689 0.6469
Onchocerca volvulus 0.013 0.3689 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.623 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0053 0 0.5
Brugia malayi hypothetical protein 0.0062 0.0423 0.0423
Loa Loa (eye worm) thymidylate synthase 0.013 0.3689 0.3689
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.623 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.5703 1
Echinococcus multilocularis geminin 0.0172 0.5703 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.623 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.3689 1
Brugia malayi thymidylate synthase 0.013 0.3689 0.3689
Brugia malayi sulfakinin receptor protein 0.0261 1 1
Mycobacterium ulcerans thymidylate synthase 0.013 0.3689 1
Echinococcus multilocularis thymidylate synthase 0.013 0.3689 0.6469
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.3689 0.6469
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0423 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.623 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 29 nM Stimulation of amylase release in guinea pig pancreas ChEMBL. 1375964
IC50 (binding) = 3.4 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig pancreas. ChEMBL. 1375964
IC50 (binding) = 3.4 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig pancreas. ChEMBL. 1375964
IC50 (binding) = 570 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig cortex ChEMBL. 1375964
IC50 (binding) = 570 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig cortex ChEMBL. 1375964
Max (functional) = 58 % Hydrolysis of phosphoinositide (PI) relative to maximal response elicited by CCK-8 in guinea pig pancreas. ChEMBL. 1375964

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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