Detailed information for compound 91109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 852.931 | Formula: C44H52N8O10
  • H donors: 10 H acceptors: 9 LogP: 3.73 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)c1[nH]c2c(c1)cc(cc2)O
  • InChi: 1S/C44H52N8O10/c1-44(2,3)62-43(61)52-35(22-27-24-47-31-14-8-7-13-29(27)31)41(59)49-32(15-9-10-18-46-39(57)34-21-26-20-28(53)16-17-30(26)48-34)40(58)51-36(23-37(54)55)42(60)50-33(38(45)56)19-25-11-5-4-6-12-25/h4-8,11-14,16-17,20-21,24,32-33,35-36,47-48,53H,9-10,15,18-19,22-23H2,1-3H3,(H2,45,56)(H,46,57)(H,49,59)(H,50,60)(H,51,58)(H,52,61)(H,54,55)/t32-,33-,35-,36-/m0/s1
  • InChiKey: ACWHYMXOCYJYPG-IZVAWUQISA-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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens 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
Babesia bovis dihydrofolate reductase/thymidilate 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
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
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum 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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 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 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
Theileria parva dihydrofolate reductase-thymidylate synthase, putative 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
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
Loa Loa (eye worm) 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
Cryptosporidium parvum 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
Leishmania mexicana dihydrofolate reductase-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
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Echinococcus multilocularis 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
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
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 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
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 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
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 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
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 %
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.6672 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.8824 0.8824
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.147 0.0915
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0255 0.0255
Schistosoma mansoni hypothetical protein 0.0048 0.0948 0.1661
Echinococcus multilocularis thymidylate synthase 0.013 0.4429 0.4871
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.147 0.1419
Brugia malayi thymidylate synthase 0.013 0.4429 0.4429
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.1546 0.2317
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.4429 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.147 0.2912
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.1172 0.5
Brugia malayi MH2 domain containing protein 0.012 0.3999 0.3999
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.147 0.2912
Loa Loa (eye worm) hypothetical protein 0.0068 0.1792 0.1792
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.1172 0.1071
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.1172 0.1172
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0255 0.0255
Onchocerca volvulus 0.013 0.4429 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3999 0.3999
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.3117 0.3117
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.147 0.2204
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1792 0.1792
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.147 0.1419
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.1546 0.1148
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.6672 1
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.8824 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.147 0.0915
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.4429 1
Brugia malayi hypothetical protein 0.0062 0.1546 0.1546
Echinococcus granulosus thymidylate synthase 0.013 0.4429 0.4871
Brugia malayi dihydrofolate reductase family protein 0.0053 0.1172 0.1172
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.4429 1
Schistosoma mansoni hypothetical protein 0.0068 0.1792 0.3683
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.6672 1
Echinococcus granulosus dihydrofolate reductase 0.0053 0.1172 0.1071
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0948 0.0948
Brugia malayi Dihydrofolate reductase 0.0053 0.1172 0.1172
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.1546 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.8824 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.147 0.0915
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.6672 1
Brugia malayi hypothetical protein 0.0233 0.8824 0.8824
Schistosoma mansoni dihydrofolate reductase 0.0053 0.1172 0.2198
Loa Loa (eye worm) hypothetical protein 0.0031 0.0255 0.0255
Brugia malayi sulfakinin receptor protein 0.0261 1 1
Loa Loa (eye worm) thymidylate synthase 0.013 0.4429 0.4429
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.6672 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.3117 0.3117
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.3117 0.3117
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.147 0.2204
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.6672 1
Mycobacterium ulcerans thymidylate synthase 0.013 0.4429 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0948 0.1661
Loa Loa (eye worm) hypothetical protein 0.0099 0.3117 0.3117
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.147 0.0915
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3999 0.3999

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 68 nM Stimulation of amylase release in guinea pig pancreas ChEMBL. 1375964
IC50 (binding) = 14 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig pancreas. ChEMBL. 1375964
IC50 (binding) = 14 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig pancreas. ChEMBL. 1375964
IC50 (binding) = 830 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig cortex ChEMBL. 1375964
IC50 (binding) = 830 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig cortex ChEMBL. 1375964
Max (functional) = 23 % 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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