Detailed information for compound 57423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 810.981 | Formula: C44H58N8O7
  • H donors: 6 H acceptors: 6 LogP: 4.46 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(Nc1ccccc1C)NCCCC[C@@H](C(=O)N(CCC(=O)N(C(C(=O)N)Cc1ccccc1)C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
  • InChi: 1S/C44H58N8O7/c1-29-16-10-12-20-33(29)49-42(57)46-24-15-14-22-35(41(56)51(5)25-23-38(53)52(6)37(39(45)54)26-30-17-8-7-9-18-30)48-40(55)36(50-43(58)59-44(2,3)4)27-31-28-47-34-21-13-11-19-32(31)34/h7-13,16-21,28,35-37,47H,14-15,22-27H2,1-6H3,(H2,45,54)(H,48,55)(H,50,58)(H2,46,49,57)/t35-,36?,37?/m0/s1
  • InChiKey: NDTPEMWJSOITMC-OBACSPHBSA-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

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 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
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 415 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
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 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
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 414 aa 23.4 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0055 0.0006 0.0006
Echinococcus granulosus integrin alpha ps 0.0079 0.0113 0.0113
Treponema pallidum glutamate/aspartate transporter 0.1026 0.4302 0.5
Echinococcus multilocularis integrin beta 2 0.0266 0.0942 0.0942
Onchocerca volvulus Excitatory amino acid transporter homolog 0.2314 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0053 0 0.5
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1026 0.4302 0.4302
Treponema pallidum glutamate transporter 0.1026 0.4302 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0082 0.0126 0.0126
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.2314 1 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0082 0.0126 0.0126
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0082 0.0126 0.0126
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.2314 1 0.5
Brugia malayi hypothetical protein 0.0055 0.0006 0.0006
Echinococcus granulosus transient receptor potential cation channel 0.0172 0.0525 0.0525
Brugia malayi Integrin alpha pat-2 precursor 0.0175 0.0541 0.0541
Schistosoma mansoni integrin beta subunit 0.0211 0.07 0.07
Echinococcus multilocularis voltage dependent calcium channel 0.0082 0.0126 0.0126
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0168 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0308 0.1128 0.1128
Echinococcus multilocularis neutral amino acid transporter A 0.2314 1 1
Brugia malayi hypothetical protein 0.0297 0.1078 0.1078
Schistosoma mansoni integrin alpha-ps 0.0079 0.0113 0.0113
Echinococcus multilocularis neutral amino acid transporter A 0.2314 1 1
Schistosoma mansoni integrin alpha 0.0175 0.0541 0.0541
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0082 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0308 0.1128 0.1128
Echinococcus multilocularis excitatory amino acid transporter 2 0.2314 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0172 0.0526 0.0526
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1026 0.4302 0.4302
Echinococcus granulosus Excitatory amino acid transporter 0.2314 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0006 0.0006
Loa Loa (eye worm) integrin beta-2 0.0359 0.1353 0.1353
Echinococcus multilocularis Excitatory amino acid transporter 0.2314 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0352 0.0352
Echinococcus granulosus neutral amino acid transporter A 0.2314 1 1
Echinococcus granulosus ankyrin repeat protein 0.0168 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0097 0.0193 0.0193
Echinococcus granulosus excitatory amino acid transporter 2 0.2314 1 1
Echinococcus multilocularis integrin alpha ps 0.0079 0.0113 0.0113
Echinococcus granulosus neutral amino acid transporter A 0.2314 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.2314 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0359 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0138 0.0374 0.0374
Echinococcus granulosus sodium:dicarboxylate symporter 0.2314 1 1
Chlamydia trachomatis glutamate symporter 0.2314 1 1
Leishmania major hypothetical protein, conserved 0.0053 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0053 0 0.5
Schistosoma mansoni voltage-gated cation channel 0.0082 0.0126 0.0126
Echinococcus granulosus neutral amino acid transporter 0.2314 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.2314 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1026 0.4302 0.4302
Echinococcus multilocularis integrin alpha 3 0.0134 0.036 0.036
Echinococcus multilocularis integrin alpha ps 0.0079 0.0113 0.0113
Echinococcus multilocularis Excitatory amino acid transporter 0.2314 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.2314 1 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.1078 0.1078
Echinococcus granulosus voltage dependent calcium channel 0.0082 0.0126 0.0126
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0082 0.0126 0.0126
Brugia malayi sulfakinin receptor protein 0.0297 0.1078 0.1078
Echinococcus granulosus integrin beta 2 0.0266 0.0942 0.0942
Onchocerca volvulus 0.0308 0.1128 0.1128
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.1128 0.1128
Echinococcus multilocularis sodium:dicarboxylate symporter 0.2314 1 1
Toxoplasma gondii kringle domain-containing protein 0.0053 0 0.5
Onchocerca volvulus 0.0266 0.094 0.094
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0082 0.0126 0.0126
Echinococcus granulosus Excitatory amino acid transporter 0.2314 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0082 0.0126 0.0126
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.2314 1 1
Echinococcus multilocularis ankyrin repeat protein 0.0168 0.0509 0.0509
Brugia malayi Kelch motif family protein 0.0055 0.0006 0.0006
Echinococcus multilocularis neutral amino acid transporter A 0.2314 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.2314 1 1
Echinococcus granulosus integrin alpha 3 0.0134 0.036 0.036
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0082 0.0126 0.0126
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0082 0.0126 0.0126
Echinococcus multilocularis excitatory amino acid transporter 2 0.2314 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0082 0.0126 0.0126
Loa Loa (eye worm) integrin alpha pat-2 0.027 0.096 0.096
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0308 0.1128 0.1128
Loa Loa (eye worm) hypothetical protein 0.0082 0.0126 0.0126
Loa Loa (eye worm) calcium channel 0.0082 0.0126 0.0126
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0133 0.0352 0.0352
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1026 0.4302 0.4302
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.2314 1 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0082 0.0126 0.0126
Brugia malayi Trypsin family protein 0.0308 0.1128 0.1128

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 nM kg-1 Dose required to reduce food intake by 50% in rats. ChEMBL. 8201590
IC50 (binding) = 7 nM Concentration that inhibited 50% of specific binding of [125I]-Bolton-Hunter CCK-8 binding in guinea pig pancreas ChEMBL. 8201590
IC50 (binding) = 7 nM Concentration that inhibited 50% of specific binding of [125I]-Bolton-Hunter CCK-8 binding in guinea pig pancreas ChEMBL. 8201590
Inhibition (binding) = 10 % Percent inhibition of specific [125I]-Bolton-Hunter CCK-8 binding in guinea pig cortex at 10e-5 M ChEMBL. 8201590
Inhibition (binding) = 10 % Percent inhibition of specific [125I]-Bolton-Hunter CCK-8 binding in guinea pig cortex at 10e-5 M ChEMBL. 8201590
PI hydrolysis (binding) = 36 % Percent response in PI hydrolysis relative to maximal response elicited by CCK-8 in guinea pig at 10e-6 M ChEMBL. 8201590
PI hydrolysis (binding) = 36 % Percent response in PI hydrolysis relative to maximal response elicited by CCK-8 in guinea pig at 10e-6 M ChEMBL. 8201590

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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