Detailed information for compound 311692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.81 | Formula: C30H44N2O6S2
  • H donors: 2 H acceptors: 4 LogP: 4.61 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H](NC(=O)C12CC3CC(C2)CC(C1)C3)CSSC[C@@H](C(=O)OC)NC(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C30H44N2O6S2/c1-37-25(33)23(31-27(35)29-9-17-3-18(10-29)5-19(4-17)11-29)15-39-40-16-24(26(34)38-2)32-28(36)30-12-20-6-21(13-30)8-22(7-20)14-30/h17-24H,3-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,18?,19?,20?,21?,22?,23-,24-,29?,30?/m0/s1
  • InChiKey: CEHVLTJFHMRGDF-JCKIEHMHSA-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
Onchocerca volvulus 0.0641 0.371 1
Brugia malayi Animal haem peroxidase family protein 0.0641 0.371 1
Toxoplasma gondii EGF family domain-containing protein 0.0207 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Brugia malayi Peroxidasin 0.0641 0.371 1
Onchocerca volvulus Peroxidasin homolog 0.0641 0.371 1
Brugia malayi Animal haem peroxidase family protein 0.0641 0.371 1
Echinococcus multilocularis integrin beta 2 0.028 0.0624 0.1681
Brugia malayi Blistered cuticle protein 3 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Onchocerca volvulus Dual oxidase homolog 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Echinococcus granulosus integrin beta 2 0.028 0.0624 0.1681
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Schistosoma mansoni peroxidasin 0.0641 0.371 0.371
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) animal heme peroxidase 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.025 0.037 0.037
Onchocerca volvulus Peroxidase homolog 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Brugia malayi hypothetical protein 0.0641 0.371 1
Onchocerca volvulus 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.1461 0.3939
Echinococcus multilocularis peroxidasin 0.0641 0.371 1
Giardia lamblia High cysteine protein 0.0207 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) animal heme peroxidase 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0641 0.371 1
Onchocerca volvulus Chorion peroxidase homolog 0.0641 0.371 1
Echinococcus granulosus peroxidasin 0.0641 0.371 1
Onchocerca volvulus Peroxidasin homolog 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Onchocerca volvulus 0.0641 0.371 1
Brugia malayi Animal haem peroxidase family protein 0.0641 0.371 1
Brugia malayi Animal haem peroxidase family protein 0.0641 0.371 1
Loa Loa (eye worm) animal heme peroxidase 0.0641 0.371 1
Onchocerca volvulus Peroxidase homolog 0.0641 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Loa Loa (eye worm) animal heme peroxidase 0.0641 0.371 1
Schistosoma mansoni peroxidasin 0.0641 0.371 0.371
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1461 0.3939
Loa Loa (eye worm) hypothetical protein 0.0641 0.371 1
Brugia malayi Animal haem peroxidase family protein 0.0641 0.371 1
Schistosoma mansoni integrin beta subunit 0.0223 0.0133 0.0133

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 800000 nM Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells ChEMBL. 10853676
IC50 (functional) > 800000 nM Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells ChEMBL. 10853676

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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