Detailed information for compound 274249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.715 | Formula: C30H41NO5S
  • H donors: 4 H acceptors: 5 LogP: 6.78 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCc1ccc(cc1)C/C=C\[C@H]([C@H](CCCC(=O)O)O)SCc1cc(ccc1N)C(=O)O
  • InChi: 1S/C30H41NO5S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)37-21-25-20-24(30(35)36)18-19-26(25)31/h7,12,14-20,27-28,32H,2-6,8-11,13,21,31H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1
  • InChiKey: KPDGYQNFZJIGGU-QUCVIOJBSA-N  

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 P2X receptor subunit 0.0293 0.2727 0.4324
Brugia malayi Integrin beta pat-3 precursor 0.0307 0.2889 0.4575
Schistosoma mansoni P2X receptor subunit 0.059 0.6019 0.9543
Loa Loa (eye worm) integrin beta-2 0.0307 0.2889 0.2885
Schistosoma mansoni integrin alpha-ps 0.0144 0.108 0.1713
Loa Loa (eye worm) hypothetical protein 0.0466 0.4647 0.4644
Echinococcus multilocularis integrin alpha ps 0.0276 0.2546 0.4229
Treponema pallidum 5'-nucleotidase (ushA) 0.014 0.1035 0.5
Loa Loa (eye worm) hypothetical protein 0.0484 0.4842 0.4839
Toxoplasma gondii PAN domain-containing protein 0.029 0.2696 1
Giardia lamblia Hypothetical protein 0.0057 0.0121 0.5
Echinococcus granulosus p2X purinoceptor 4 0.059 0.6019 1
Schistosoma mansoni integrin beta subunit 0.0181 0.1491 0.2364
Echinococcus multilocularis integrin beta 2 0.0228 0.2007 0.3335
Schistosoma mansoni hypothetical protein 0.0132 0.0954 0.1512
Schistosoma mansoni P2X receptor subunit 0.0293 0.2727 0.4324
Echinococcus granulosus integrin alpha ps 0.0132 0.0954 0.1585
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0139 0.103 0.1634
Schistosoma mansoni P2X receptor subunit 0.059 0.6019 0.9543
Echinococcus granulosus integrin alpha 3 0.0472 0.4716 0.7834
Loa Loa (eye worm) hypothetical protein 0.0144 0.108 0.1076
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.6307 1
Echinococcus multilocularis p2X purinoceptor 4 0.059 0.6019 1
Echinococcus multilocularis integrin alpha ps 0.0132 0.0954 0.1585
Loa Loa (eye worm) hypothetical protein 0.034 0.3251 0.3247
Echinococcus multilocularis p2X purinoceptor 4 0.059 0.6019 1
Schistosoma mansoni integrin alpha 0.0616 0.6307 1
Echinococcus granulosus p2X purinoceptor 4 0.059 0.6019 1
Echinococcus granulosus integrin alpha ps 0.0276 0.2546 0.4229
Echinococcus granulosus p2X purinoceptor 4 0.059 0.6019 1
Schistosoma mansoni integrin alpha-ps 0.0276 0.2546 0.4036
Echinococcus multilocularis integrin alpha ps 0.0276 0.2546 0.4229
Loa Loa (eye worm) hypothetical protein 0.0132 0.0954 0.0949
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.014 0.1035 0.1641
Echinococcus granulosus integrin beta 2 0.0228 0.2007 0.3335
Toxoplasma gondii PAN domain-containing protein 0.029 0.2696 1
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.014 0.1035 0.3538
Echinococcus multilocularis p2X purinoceptor 4 0.059 0.6019 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0466 0.4647 0.7364
Echinococcus multilocularis integrin alpha 3 0.0472 0.4716 0.7834

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) = 39 Ability to inhibit the contraction induced by 8 nM LTE4 on isolated guinea pig tracheal strips at 10 uM dose; %antagonism/%basal tension ChEMBL. 2831366

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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