Detailed information for compound 406940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1507.52 | Formula: C65H89N14O18S2Y
  • H donors: 14 H acceptors: 18 LogP: -5.47 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H]([C@H](O)C)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])Cc1c[nH]c2c1cccc2.[Y+3]
  • InChi: 1S/C65H92N14O18S2.Y/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1
  • InChiKey: DUSFGVAHRFYHFD-KSPXZJFPSA-K  


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
Echinococcus multilocularis mitogen activated protein kinase 11 0.0907 0.2995 0.2995
Loa Loa (eye worm) hypothetical protein 0.075 0.2395 0.2385
Mycobacterium leprae PROBABLE HYDROLASE 0.0913 0.302 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0907 0.2995 0.2995
Schistosoma mansoni hypothetical protein 0.0929 0.308 1
Onchocerca volvulus 0.0929 0.308 0.1689
Brugia malayi Matrixin family protein 0.1825 0.6509 1
Loa Loa (eye worm) matrixin family protein 0.1662 0.5886 0.8847
Onchocerca volvulus Matrilysin homolog 0.181 0.6449 1
Loa Loa (eye worm) matrixin family protein 0.1825 0.6509 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0907 0.2995 0.5
Brugia malayi P38 map kinase family protein 2 0.0907 0.2995 0.1459
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0907 0.2995 0.3496
Loa Loa (eye worm) hypothetical protein 0.0897 0.2958 0.3427
Loa Loa (eye worm) hypothetical protein 0.075 0.2395 0.2385
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.2738 1 1
Mycobacterium ulcerans hydrolase 0.0913 0.302 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0907 0.2995 0.2995
Echinococcus multilocularis mitogen activated protein kinase 11 0.0907 0.2995 0.2995
Onchocerca volvulus Matrix metalloproteinase homolog 0.1662 0.5886 0.8611
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0907 0.2995 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0897 0.2958 0.9566
Loa Loa (eye worm) hypothetical protein 0.0913 0.302 0.3541
Loa Loa (eye worm) matrix metalloproteinase 0.075 0.2395 0.2385
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0907 0.2995 0.5
Echinococcus multilocularis adam 17 protease 0.0196 0.028 0.028
Echinococcus granulosus adam 17 protease 0.0216 0.0355 0.0355
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0913 0.302 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0913 0.302 0.1518
Echinococcus multilocularis mitogen activated protein kinase 14 0.0907 0.2995 0.2995
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.06 0.1824 0.5516
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0907 0.2995 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0907 0.2995 0.2995
Brugia malayi Hemopexin family protein 0.0929 0.308 0.1664

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 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) = 114 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) = 389 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) > 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
IC50 (binding) > 10000 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

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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