Detailed information for compound 1925171

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.717 | Formula: C29H40N4O5S
  • H donors: 1 H acceptors: 4 LogP: 4.87 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CC=CC(C(NS(=O)(=O)c1ccc(cc1)C)C=NOC(CN1CCCc2c1cc(C)c(n2)C)C)C
  • InChi: 1S/C29H40N4O5S/c1-20-12-14-25(15-13-20)39(35,36)32-27(21(2)9-7-11-29(34)37-6)18-30-38-23(4)19-33-16-8-10-26-28(33)17-22(3)24(5)31-26/h7,9,12-15,17-18,21,23,27,32H,8,10-11,16,19H2,1-6H3
  • InChiKey: NEQDFNMCCBJOHG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 aldehyde dehydrogenase 0.0073 0.402 0.402
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.402 0.402
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.3754 0.4082
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.3754 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.3754 0.3754
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.402 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.402 1
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.402 0.402
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.402 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0.1275 0.3396
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.3447 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.3754 0.3754
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.402 0.4371
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.402 1
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.402 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.1275 0.3699
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.402 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8414 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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