Detailed information for compound 1846420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 854.947 | Formula: C44H54N8O10
  • H donors: 9 H acceptors: 9 LogP: 3.04 Rotable bonds: 29
    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)Nc1cccc(c1)C(=O)C
  • InChi: 1S/C44H54N8O10/c1-26(53)28-15-12-16-30(22-28)48-42(60)46-20-11-10-19-33(39(57)51-36(24-37(54)55)41(59)50-34(38(45)56)21-27-13-6-5-7-14-27)49-40(58)35(52-43(61)62-44(2,3)4)23-29-25-47-32-18-9-8-17-31(29)32/h5-9,12-18,22,25,33-36,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,56)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,54,55)(H2,46,48,60)/t33-,34-,35-,36-/m0/s1
  • InChiKey: DFEYLEJPVYHCDP-ZYADHFCISA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor 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
Loa Loa (eye worm) hypothetical 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
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 orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
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 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
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 dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
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 382 aa 25.1 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
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 granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Metabotropic glutamate receptor precursor. 0.1564 0.2082 0.1961
Schistosoma mansoni metabotropic glutamate receptor 0.131 0.1708 0.1581
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4407 0.6273 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1402 0.1844 0.1823
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.032 0.0248 0.0396
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.1417 0.1865 0.1741
Brugia malayi metabotropic glutamate receptor type 2 0.0762 0.0901 0.0761
Loa Loa (eye worm) glutamate receptor 0.0615 0.0684 0.0541
Brugia malayi Dihydrofolate reductase 0.6935 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.6935 1 1
Echinococcus granulosus thymidylate synthase 0.1402 0.1844 0.1719
Echinococcus multilocularis thymidylate synthase 0.1402 0.1844 0.1719
Leishmania major mitochondrial DNA polymerase beta 0.032 0.0248 0.0396
Schistosoma mansoni metabotropic glutamate receptor 0.0762 0.0901 0.0761
Brugia malayi thymidylate synthase 0.1402 0.1844 0.1719
Onchocerca volvulus 0.1402 0.1844 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.1925 0.2615 0.2502
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0401 0.0368 0.022
Trypanosoma brucei mitochondrial DNA polymerase beta 0.032 0.0248 0.0396
Mycobacterium ulcerans thymidylate synthase 0.1402 0.1844 0.1823
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4407 0.6273 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0531 0.0559 0.0414
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.032 0.0248 0.0396
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4407 0.6273 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.0162 0.0011
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1402 0.1844 0.1719
Echinococcus multilocularis dihydrofolate reductase 0.6935 1 1
Brugia malayi hypothetical protein 0.0261 0.0162 0.0011
Loa Loa (eye worm) hypothetical protein 0.0401 0.0368 0.022
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0531 0.0559 0.0414
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1778 0.2398 0.2281
Loa Loa (eye worm) hypothetical protein 0.0471 0.0471 0.0325
Loa Loa (eye worm) hypothetical protein 0.1925 0.2615 0.2502
Loa Loa (eye worm) glutamate receptor 0.1564 0.2082 0.1961
Brugia malayi hypothetical protein 0.0667 0.076 0.0618
Brugia malayi Receptor family ligand binding region containing protein 0.0401 0.0368 0.022
Loa Loa (eye worm) hypothetical protein 0.0514 0.0535 0.0389
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4407 0.6273 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.0136 0.0111
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0401 0.0368 0.022
Trichomonas vaginalis conserved hypothetical protein 0.0667 0.076 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0667 0.076 0.0737
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4407 0.6273 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0531 0.0559 0.0414
Echinococcus multilocularis metabotropic glutamate receptor 2 0.131 0.1708 0.1581
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4407 0.6273 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.6935 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.6935 1 1
Loa Loa (eye worm) thymidylate synthase 0.1402 0.1844 0.1719
Brugia malayi sulfakinin receptor protein 0.0261 0.0162 0.0011
Echinococcus granulosus metabotropic glutamate receptor 2 0.131 0.1708 0.1581
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0667 0.076 0.1212
Schistosoma mansoni dihydrofolate reductase 0.6935 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.6935 1 1
Echinococcus granulosus dihydrofolate reductase 0.6935 1 1
Chlamydia trachomatis dihydrofolate reductase 0.6935 1 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1925 0.2615 0.2502

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 nM Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
IC50 (binding) = 19 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas ChEMBL. 9089338
IC50 (binding) = 1100 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex ChEMBL. 9089338
IC50 (binding) = 1300 nM Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
Selectivity (functional) = 68 Selectivity ratio of IC50 measured in guinea pig cortex to that of IC50 for guinea pig pancreas ChEMBL. 1716682

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

2 literature references were collected for this gene.

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