Detailed information for compound 1831705

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1979.28 | Formula: C92H131N21O24S2
  • H donors: 23 H acceptors: 24 LogP: -8.89 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)[C@H](O)C)C(=O)N[C@H](C(=O)NCC(=O)O)CO)CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)C
  • InChi: 1S/C92H131N21O24S2/c1-4-5-28-64(99-74(116)47-96-81(126)56(2)98-75(117)49-110-34-36-111(50-77(120)121)38-40-113(52-79(124)125)41-39-112(37-35-110)51-78(122)123)83(128)100-65(30-17-19-32-93)84(129)107-72-54-138-139-55-73(91(136)106-71(53-114)82(127)97-48-76(118)119)108-88(133)69(44-60-25-13-8-14-26-60)105-92(137)80(57(3)115)109-85(130)66(31-18-20-33-94)101-89(134)70(45-61-46-95-63-29-16-15-27-62(61)63)104-87(132)67(42-58-21-9-6-10-22-58)102-86(131)68(103-90(72)135)43-59-23-11-7-12-24-59/h6-16,21-27,29,46,56-57,64-73,80,95,114-115H,4-5,17-20,28,30-45,47-55,93-94H2,1-3H3,(H,96,126)(H,97,127)(H,98,117)(H,99,116)(H,100,128)(H,101,134)(H,102,131)(H,103,135)(H,104,132)(H,105,137)(H,106,136)(H,107,129)(H,108,133)(H,109,130)(H,118,119)(H,120,121)(H,122,123)(H,124,125)/t56-,57+,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,80-/m0/s1
  • InChiKey: UXKXLWHPLWJRQG-DHHLODHWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 5 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 5 364 aa 392 aa 19.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.045 0.3303 0.4517
Brugia malayi beta-lactamase family protein 0.0042 0.0018 0.0018
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Leishmania major hypothetical protein, conserved 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Toxoplasma gondii ABC1 family protein 0.0042 0.0018 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0018 0.5
Mycobacterium ulcerans lipase LipD 0.0042 0.0018 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0018 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0945 0.729 1
Echinococcus granulosus geminin 0.0197 0.127 0.3813
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0018 0.0018
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0018 0.5
Brugia malayi beta-lactamase family protein 0.0042 0.0018 0.0018
Entamoeba histolytica protein kinase, putative 0.045 0.3303 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0148 0.0148
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0018 0.5
Mycobacterium ulcerans beta-lactamase 0.0042 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.127 0.3846
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0018 0.0055
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0268 0.1839 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0148 0.0148
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0449 0.3301 0.4515
Echinococcus granulosus serine:threonine protein kinase Chk2 0.045 0.3303 1
Schistosoma mansoni serine/threonine protein kinase 0.045 0.3303 1
Entamoeba histolytica protein kinase, putative 0.045 0.3303 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0018 0.5
Trichomonas vaginalis esterase, putative 0.0042 0.0018 0.5
Loa Loa (eye worm) beta-lactamase 0.0042 0.0018 0.0018
Echinococcus multilocularis geminin 0.0197 0.127 0.1722
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0148 0.0148
Onchocerca volvulus 0.0042 0.0018 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0018 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0018 0.0018
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0018 0.0055
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0148 0.0148
Onchocerca volvulus 0.0042 0.0018 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0449 0.3301 0.9996
Onchocerca volvulus 0.0042 0.0018 0.5
Mycobacterium ulcerans hypothetical protein 0.0042 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.127 0.3846
Mycobacterium leprae Probable lipase LipE 0.0042 0.0018 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0018 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0018 0.0018
Brugia malayi beta-lactamase 0.0042 0.0018 0.0018

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at T7-epitope-tagged human SST2A receptor expressed in HEK293 cells assessed as stimulation of receptor internalization at 1 uM after 30 mins by immunofluorescence microscopic analysis ChEMBL. 24378707
IC50 (binding) = 4 nM Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis ChEMBL. 24378707
IC50 (binding) = 11 nM Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis ChEMBL. 24378707
IC50 (binding) = 16 nM Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis ChEMBL. 24378707
IC50 (binding) = 33 nM Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis ChEMBL. 24378707
IC50 (binding) = 50 nM Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis ChEMBL. 24378707

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.