Detailed information for compound 378077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1266.6 | Formula: C65H79N13O8S3
  • H donors: 12 H acceptors: 9 LogP: 3.43 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)CC(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-AOLGYVRASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

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