Detailed information for compound 171180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.753 | Formula: C34H46N4O4
  • H donors: 3 H acceptors: 3 LogP: 6.34 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
  • InChi: 1S/C34H46N4O4/c1-23(2)19-30(32(40)38-17-15-25(16-18-38)20-24-11-7-6-8-12-24)36-31(39)29(37-33(41)42-34(3,4)5)21-26-22-35-28-14-10-9-13-27(26)28/h6-14,22-23,25,29-30,35H,15-21H2,1-5H3,(H,36,39)(H,37,41)/t29-,30-/m0/s1
  • InChiKey: JBBUGLWOXRPNTG-KYJUHHDHSA-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
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL No references
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL No 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
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 410 aa 25.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
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 %
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 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 %
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 mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
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 multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis biotin carboxylase 0.5737 0.2433 1
Mycobacterium ulcerans pyruvate carboxylase 0.6318 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.6318 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.6318 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 1.6006 0.9595 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.2829 0.0405 0.5
Leishmania major acetyl-CoA carboxylase, putative 1.6587 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.2003 0.6803 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.6587 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.6587 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.6318 0.2839 1
Toxoplasma gondii pyruvate carboxylase 0.6318 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 1.0269 0.5594 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.6318 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.6006 0.9595 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.6318 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.6318 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.6318 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.2003 0.6803 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.6587 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.6318 0.2839 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 1.6587 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.2829 0.0405 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.6318 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.6318 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.6318 0.2839 0.2839
Leishmania major carboxylase, putative 0.6318 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.6318 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.6318 0.2839 0.5074
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.6318 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.6318 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.6318 0.2839 0.2839
Trypanosoma brucei unspecified product 0.4154 0.1329 0.1329
Trypanosoma brucei acetyl-CoA carboxylase 1.6587 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.6318 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue ChEMBL. No reference
IC50 (binding) = 200 nM Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue ChEMBL. No reference
IC50 (binding) > 10000 nM Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue ChEMBL. No reference
IC50 (binding) > 10000 nM Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue ChEMBL. No reference

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

No literature references available for this target.

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