Detailed information for compound 407054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1663.56 | Formula: C67H95IN10O27S2++
  • H donors: 24 H acceptors: 22 LogP: -6.56 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: [NH3+]CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(c(c2)I)O)NC(=O)C(CSSC[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)C(Cc1ccccc1)[NH2+]CC1(O)OC[C@H]([C@H](C1O)O[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@H]([C@@H]1O)O)O)O)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C67H93IN10O27S2/c1-29(81)47-63(97)76-42(62(96)78-48(30(2)82)64(98)99)27-107-106-26-41(61(95)73-39(20-32-15-16-43(83)35(68)18-32)59(93)74-40(21-33-22-70-36-13-7-6-12-34(33)36)60(94)72-37(57(91)77-47)14-8-9-17-69)75-58(92)38(19-31-10-4-3-5-11-31)71-28-67(100)56(90)54(44(84)25-101-67)104-66-53(89)51(87)55(46(24-80)103-66)105-65-52(88)50(86)49(85)45(23-79)102-65/h3-7,10-13,15-16,18,22,29-30,37-42,44-56,65-66,70-71,79-90,100H,8-9,14,17,19-21,23-28,69H2,1-2H3,(H,72,94)(H,73,95)(H,74,93)(H,75,92)(H,76,97)(H,77,91)(H,78,96)(H,98,99)/p+2/t29?,30?,37-,38?,39-,40+,41?,42-,44?,45?,46?,47-,48-,49+,50-,51+,52?,53?,54+,55+,56?,65-,66-,67?/m0/s1
  • InChiKey: MGULBRZEATXHGH-KZFNIDOVSA-P  


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 cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni hypothetical protein 0.0467 0.6554 0.6831
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0467 0.6554 0.6554
Echinococcus granulosus tyrosine protein kinase Blk 0.0156 0.1576 0.1576
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Brugia malayi hypothetical protein 0.0467 0.6554 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Brugia malayi SRC-1 0.018 0.1972 0.0796
Onchocerca volvulus 0.0467 0.6554 0.5
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Brugia malayi Tyrosine-protein kinase abl-1 0.0306 0.3975 0.482
Echinococcus granulosus tyrosine protein kinase HCK 0.013 0.1169 0.1169
Loa Loa (eye worm) SRC-1 0.018 0.1972 0.0909
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0156 0.1576 0.1576
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.018 0.1972 0.1972
Echinococcus multilocularis Mastin 0.0467 0.6554 0.6554
Echinococcus granulosus tyrosine kinase 0.0156 0.1576 0.1576
Echinococcus granulosus transmembrane protease serine 3 0.0467 0.6554 0.6554
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Onchocerca volvulus 0.0467 0.6554 0.5
Brugia malayi Trypsin family protein 0.0467 0.6554 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Loa Loa (eye worm) hypothetical protein 0.0255 0.3172 0.2268
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6554
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Echinococcus multilocularis tyrosine protein kinase HCK 0.013 0.1169 0.1169
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.018 0.1972 0.1972
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.018 0.1972 0.1972
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.018 0.1972 0.1972
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni tyrosine kinase 0.018 0.1972 0.2055
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Echinococcus granulosus glycoprotein Antigen 5 0.0467 0.6554 0.6554
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Echinococcus granulosus tyrosine protein kinase Src42A 0.018 0.1972 0.1972
Echinococcus granulosus tyrosine protein kinase Src42A 0.0149 0.1462 0.1462
Echinococcus granulosus tyrosine protein kinase Lyn 0.018 0.1972 0.1972
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Echinococcus multilocularis tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Onchocerca volvulus 0.0467 0.6554 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Echinococcus granulosus enteropeptidase 0.0467 0.6554 0.6554
Echinococcus multilocularis tyrosine protein kinase Srms 0.0156 0.1576 0.1576
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Echinococcus granulosus tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Onchocerca volvulus 0.0467 0.6554 0.5
Brugia malayi Trypsin family protein 0.0467 0.6554 1
Mycobacterium ulcerans hypothetical protein 0.0467 0.6554 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.018 0.1972 0.1972
Loa Loa (eye worm) TK protein kinase 0.0156 0.1576 0.046
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0467 0.6554 1
Echinococcus multilocularis transmembrane protease serine 3 0.0467 0.6554 0.6554
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.018 0.1972 0.1972
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Schistosoma mansoni hypothetical protein 0.0467 0.6554 0.6831
Echinococcus multilocularis tyrosine protein kinase Src64B 0.018 0.1972 0.1972
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0149 0.1462 0.1462
Echinococcus multilocularis tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Echinococcus multilocularis tyrosine protein kinase Abl 0.0306 0.3975 0.3975
Loa Loa (eye worm) trypsin family protein 0.0467 0.6554 0.6097
Schistosoma mansoni tyrosine kinase 0.018 0.1972 0.2055
Brugia malayi Trypsin family protein 0.0467 0.6554 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.018 0.1972 0.1972
Echinococcus multilocularis tyrosine protein kinase Blk 0.0156 0.1576 0.1576
Brugia malayi Trypsin family protein 0.0467 0.6554 1
Onchocerca volvulus 0.0467 0.6554 0.5
Schistosoma mansoni tyrosine kinase 0.0657 0.9594 1
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0467 0.6554 0.6554
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0467 0.6554 0.6831
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0467 0.6554 0.6554
Entamoeba histolytica protein kinase, putative 0.013 0.1169 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0467 0.6554 0.6831
Onchocerca volvulus 0.0467 0.6554 0.5
Loa Loa (eye worm) hypothetical protein 0.0467 0.6554 0.6097
Echinococcus granulosus Mastin 0.0467 0.6554 0.6554
Echinococcus multilocularis glycoprotein Antigen 5 0.0467 0.6554 0.6554
Brugia malayi Trypsin-like protease protein 5 0.0467 0.6554 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.018 0.1972 0.1972
Echinococcus granulosus tyrosine protein kinase Src64B 0.018 0.1972 0.1972
Loa Loa (eye worm) TK/ABL protein kinase 0.0682 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0156 0.1576 0.1576
Brugia malayi Tyrosine-protein kinase abl-1 0.0401 0.5505 0.7893
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0682 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0467 0.6554 0.6831
Echinococcus multilocularis enteropeptidase 0.0467 0.6554 0.6554

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.95 nM In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3) ChEMBL. 15828816
IC50 (binding) = 327 nM In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3) ChEMBL. 15828816
IC50 (binding) = 823 nM In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3) ChEMBL. 15828816
IC50 (binding) = 823 nM In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3) ChEMBL. 15828816
IC50 (binding) > 10000 nM In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3) ChEMBL. 15828816

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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