Detailed information for compound 1746934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1266.6 | Formula: C65H79N13O8S3
  • H donors: 12 H acceptors: 9 LogP: 3.79 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C[C@@H](CS1=CCCC1)C)C(=O)N[C@H](C(=O)N)Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C65H79N13O8S3/c1-39(38-89-25-10-11-26-89)27-53-61(82)78-57(64(85)73-52(58(68)79)29-40-21-22-42-14-2-3-15-43(42)28-40)37-88-87-36-56(77-59(80)48(67)31-44-34-70-49-18-6-4-16-46(44)49)65(86)75-54(30-41-13-12-24-69-33-41)62(83)76-55(32-45-35-71-50-19-7-5-17-47(45)50)63(84)72-51(60(81)74-53)20-8-9-23-66/h2-7,12-19,21-22,24-25,28,33-35,39,48,51-57,70-71H,8-11,20,23,26-27,29-32,36-38,66-67H2,1H3,(H2,68,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39-,48-,51-,52-,53-,54-,55+,56+,57-,89?/m0/s1
  • InChiKey: DJKCPKPJLASOTQ-WOOCHGRWSA-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
Rattus norvegicus Somatostatin receptor Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 5 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor   363 aa 344 aa 28.8 %
Echinococcus granulosus allatostatin A receptor Somatostatin receptor   363 aa 301 aa 31.6 %
Onchocerca volvulus Somatostatin receptor   363 aa 316 aa 21.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor   363 aa 347 aa 22.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor   363 aa 295 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor   363 aa 300 aa 26.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.3 %
Onchocerca volvulus Somatostatin receptor   363 aa 313 aa 24.0 %
Schistosoma mansoni adenoreceptor Somatostatin receptor   363 aa 306 aa 26.5 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor   363 aa 291 aa 25.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Onchocerca volvulus Somatostatin receptor   363 aa 331 aa 25.1 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor   363 aa 306 aa 31.7 %
Onchocerca volvulus Somatostatin receptor   363 aa 325 aa 23.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor   363 aa 297 aa 27.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor   363 aa 292 aa 27.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor   363 aa 314 aa 23.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.0 %
Onchocerca volvulus Somatostatin receptor   363 aa 318 aa 25.2 %
Brugia malayi GnHR receptor homolog Somatostatin receptor   363 aa 352 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Somatostatin receptor   363 aa 387 aa 21.2 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor   363 aa 295 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.052 0.1191 0.1191
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0561 0.1467 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.0743 0.0743
Plasmodium vivax unspecified product 0.0561 0.1467 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.052 0.1191 0.1191
Echinococcus granulosus enteropeptidase 0.0418 0.0512 0.3488
Entamoeba histolytica casein kinase, putative 0.0561 0.1467 0.5
Echinococcus granulosus laminin 0.052 0.1191 0.8117
Echinococcus multilocularis fibrillin 1 0.052 0.1191 0.8117
Loa Loa (eye worm) hypothetical protein 0.052 0.1191 0.1191
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.052 0.1191 0.1191
Echinococcus multilocularis enteropeptidase 0.0418 0.0512 0.3488
Echinococcus granulosus glycoprotein Antigen 5 0.0418 0.0512 0.3488
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Plasmodium falciparum casein kinase 2, alpha subunit 0.0561 0.1467 1
Loa Loa (eye worm) hypothetical protein 0.1837 1 1
Brugia malayi acyl-CoA desaturase 0.0381 0.0259 0.0259
Toxoplasma gondii PAN domain-containing protein 0.1534 0.7975 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0381 0.0259 0.0259
Leishmania major hypothetical protein, conserved 0.0453 0.0743 0.2638
Schistosoma mansoni protein kinase 0.0561 0.1467 0.1467
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Trypanosoma cruzi casein kinase II, putative 0.0561 0.1467 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.052 0.1191 0.1191
Onchocerca volvulus 0.0414 0.0484 0.0484
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Onchocerca volvulus 0.0453 0.0743 0.0743
Toxoplasma gondii PAN domain-containing protein 0.1534 0.7975 1
Loa Loa (eye worm) hypothetical protein 0.0564 0.1483 0.1483
Echinococcus multilocularis Mastin 0.0418 0.0512 0.3488
Leishmania major casein kinase II, putative 0.0561 0.1467 1
Schistosoma mansoni egf-like domain protein 0.052 0.1191 0.1191
Echinococcus multilocularis laminin 0.052 0.1191 0.8117
Loa Loa (eye worm) bone morphogenetic protein 1b 0.052 0.1191 0.1191
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0561 0.1467 0.1467
Loa Loa (eye worm) TK/ROR protein kinase 0.0453 0.0743 0.0743
Onchocerca volvulus 0.1837 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Onchocerca volvulus Arrow homolog 0.052 0.1191 0.1191
Brugia malayi Casein kinase II, alpha chain 0.0561 0.1467 0.1467
Mycobacterium ulcerans hypothetical protein 0.0342 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0414 0.0484 0.1858
Giardia lamblia Kinase, CMGC CK2 0.0561 0.1467 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0561 0.1467 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.0561 0.1467 0.1001
Toxoplasma gondii calcium binding egf domain-containing protein 0.052 0.1191 0.0619
Echinococcus granulosus casein kinase ii subunit alpha 0.0561 0.1467 1
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.052 0.1191 0.1191
Trypanosoma brucei Casein kinase II 0.0561 0.1467 1
Brugia malayi Fibulin-1 precursor 0.052 0.1191 0.1191
Loa Loa (eye worm) hypothetical protein 0.052 0.1191 0.1191
Onchocerca volvulus 0.1495 0.7712 0.7712
Plasmodium falciparum cysteine repeat modular protein 1 0.0453 0.0743 0.4005
Echinococcus granulosus Tolloid protein 1 0.052 0.1191 0.8117
Echinococcus multilocularis Tolloid protein 1 0.052 0.1191 0.8117
Echinococcus multilocularis glycoprotein Antigen 5 0.0418 0.0512 0.3488
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1837 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0453 0.0743 0.4005
Loa Loa (eye worm) hypothetical protein 0.052 0.1191 0.1191
Echinococcus granulosus tissue type plasminogen activator 0.0453 0.0743 0.5066
Brugia malayi Calcium binding EGF domain containing protein 0.052 0.1191 0.1191
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1837 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0418 0.0512 0.0512
Onchocerca volvulus 0.0414 0.0484 0.0484
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0453 0.0743 0.4005
Toxoplasma gondii calcium binding egf domain-containing protein 0.052 0.1191 0.0619
Brugia malayi Kringle domain containing protein 0.0453 0.0743 0.0743
Brugia malayi Protein kinase domain containing protein 0.0453 0.0743 0.0743
Trichomonas vaginalis CMGC family protein kinase 0.0561 0.1467 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0453 0.0743 0.5066
Schistosoma mansoni hypothetical protein 0.0453 0.0743 0.0743
Echinococcus multilocularis casein kinase ii subunit alpha 0.0561 0.1467 1
Echinococcus granulosus Mastin 0.0418 0.0512 0.3488
Loa Loa (eye worm) hypothetical protein 0.1837 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 32 nM Antagonism of in vitro SRIF inhibition of GH release in rat in vitro pituitary cell assay ChEMBL. 10354394
Ki (binding) = 84 nM The compound was tested for binding affinity against human Somatostatin receptor type 2 ChEMBL. 10354394
Ki (binding) = 210 nM The compound was tested for binding affinity against human Somatostatin receptor type 3 ChEMBL. 10354394
Ki (binding) > 1000 nM The compound was tested for binding affinity against human Somatostatin receptor type 1 ChEMBL. 10354394
Ki (binding) > 1000 nM The compound was tested for binding affinity against human Somatostatin receptor type 4 ChEMBL. 10354394
Ki (binding) = 2250 nM The compound was tested for binding affinity against human Somatostatin receptor type 5 ChEMBL. 10354394

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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