Detailed information for compound 406695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1638.99 | Formula: C83H111N15O16S2
  • H donors: 18 H acceptors: 16 LogP: 2.38 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1C)CO)[C@H](O)C)Cc1ccccc1)[C@H](O)C)Cc1ccc(cc1)CNC(C)C)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C83H111N15O16S2/c1-49(2)87-45-56-33-31-55(32-34-56)43-65-77(107)96-70(50(3)100)80(110)94-66(42-54-25-13-8-14-26-54)78(108)97-71(51(4)101)81(111)95-68(46-99)82(112)98(5)69(79(109)89-62(83(113)114)30-18-20-38-85)48-116-115-47-60(86)72(102)88-61(29-17-19-37-84)73(103)90-63(40-52-21-9-6-10-22-52)74(104)91-64(41-53-23-11-7-12-24-53)75(105)93-67(76(106)92-65)44-57-35-36-58-27-15-16-28-59(58)39-57/h6-16,21-28,31-36,39,49-51,60-71,87,99-101H,17-20,29-30,37-38,40-48,84-86H2,1-5H3,(H,88,102)(H,89,109)(H,90,103)(H,91,104)(H,92,106)(H,93,105)(H,94,110)(H,95,111)(H,96,107)(H,97,108)(H,113,114)/t50-,51-,60-,61-,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-/m1/s1
  • InChiKey: CJEKIPJGWKBLBA-VWIBYTEXSA-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 somatostatin receptor 5 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 1 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 granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.1726 0.2204 0.5179
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0563 0.0592 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3206 0.4256 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0563 0.0592 0.3178
Onchocerca volvulus 0.0136 0 0.5
Onchocerca volvulus 0.0136 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0563 0.0592 1
Schistosoma mansoni serine-rich repeat protein 0.1726 0.2204 0.5179
Echinococcus multilocularis voltage dependent calcium channel subunit 0.3343 0.4445 0.4445
Schistosoma mansoni immunophilin 0.0565 0.0593 0.1395
Onchocerca volvulus 0.0136 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0563 0.0592 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0565 0.0593 1
Onchocerca volvulus 0.0136 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.7349 1 1
Leishmania major fk506-binding protein 1-like protein 0.0563 0.0592 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0563 0.0592 0.3178
Echinococcus granulosus voltage dependent calcium channel subunit 0.3343 0.4445 0.4445
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0136 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0563 0.0592 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0565 0.0593 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0565 0.0593 0.0593
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0563 0.0592 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0487 0.0486 0.0486
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1616 0.2052 0.4821
Trichomonas vaginalis fk506-binding protein, putative 0.0563 0.0592 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0563 0.0592 0.5
Onchocerca volvulus 0.0136 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0563 0.0592 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0563 0.0592 0.0592
Schistosoma mansoni immunophilin 0.0487 0.0486 0.1142
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0565 0.0593 0.0593
Trichomonas vaginalis immunophilin, putative 0.0563 0.0592 1
Schistosoma mansoni immunophilin 0.0565 0.0593 0.1395
Leishmania major peptidylprolyl isomerase-like protein 0.0563 0.0592 0.5
Onchocerca volvulus 0.0136 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0486 0.0484 0.2601
Loa Loa (eye worm) FKBP5 protein 0.0563 0.0592 0.3178
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0563 0.0592 0.5
Onchocerca volvulus 0.0136 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0563 0.0592 1
Echinococcus multilocularis fk506 binding protein 0.0563 0.0592 0.0592
Loa Loa (eye worm) hypothetical protein 0.148 0.1862 1
Toxoplasma gondii microneme protein MIC2 0.0136 0 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0563 0.0592 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0563 0.0592 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0563 0.0592 0.3178
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0563 0.0592 0.1391
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0563 0.0592 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0563 0.0592 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0563 0.0592 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0487 0.0486 0.0486
Brugia malayi Cache domain containing protein 0.148 0.1862 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 255 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1 ChEMBL. 15658864
IC50 (binding) = 255 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 2 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 4 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 5 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 2 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 4 ChEMBL. 15658864
IC50 (binding) > 1000 nM Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 5 ChEMBL. 15658864

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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