Detailed information for compound 1330535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.692 | Formula: C25H34N4O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)c1ccc(cc1NC(=O)CSCc1ccccc1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C25H34N4O3S2/c1-27-14-16-28(17-15-27)24-11-10-22(34(31,32)29-12-6-3-7-13-29)18-23(24)26-25(30)20-33-19-21-8-4-2-5-9-21/h2,4-5,8-11,18H,3,6-7,12-17,19-20H2,1H3,(H,26,30)
  • InChiKey: MALTZQBNMPIRPF-UHFFFAOYSA-N  


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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.021 0.232 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.021 0.232 1
Echinococcus multilocularis tar DNA binding protein 0.0194 0.2075 0.2163
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0706 0.9594 1
Entamoeba histolytica hypothetical protein 0.0074 0.0313 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0209 0.0899
Brugia malayi TAR-binding protein 0.0194 0.2075 0.8945
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0052 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2075 0.2075
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2075 0.2075
Loa Loa (eye worm) RNA binding protein 0.0194 0.2075 0.8945
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.0209 0.0209
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0209 0.0217
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2075 0.2075
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2075 0.2075
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0956 0.412
Schistosoma mansoni hypothetical protein 0.0067 0.0209 0.0209
Brugia malayi Calcitonin receptor-like protein seb-1 0.021 0.232 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0209 0.0899
Echinococcus granulosus GPCR family 2 0.0067 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0144 0.1343 0.5787
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.1343 0.5787
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0209 0.0209
Entamoeba histolytica hypothetical protein 0.0074 0.0313 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.021 0.232 1
Echinococcus multilocularis GPCR, family 2 0.0067 0.0209 0.0217
Brugia malayi MH2 domain containing protein 0.0117 0.0956 0.412
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.0209 0.0217
Schistosoma mansoni hypothetical protein 0.0074 0.0313 0.0313
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0209 0.0899
Schistosoma mansoni retinoic acid receptor RXR 0.0733 1 1
Onchocerca volvulus 0.0052 0 0.5
Entamoeba histolytica hypothetical protein 0.0074 0.0313 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.0209 0.0209
Schistosoma mansoni hypothetical protein 0.0144 0.1343 0.1343
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.2075 0.8945
Entamoeba histolytica hypothetical protein 0.0074 0.0313 0.5
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2075 0.2075
Schistosoma mansoni hypothetical protein 0.0067 0.0209 0.0209
Onchocerca volvulus Bile acid receptor homolog 0.0052 0 0.5
Brugia malayi RNA binding protein 0.0194 0.2075 0.8945
Brugia malayi hypothetical protein 0.0074 0.0313 0.1347
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0956 0.412
Loa Loa (eye worm) TAR-binding protein 0.0194 0.2075 0.8945
Onchocerca volvulus Protein ultraspiracle homolog 0.0052 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.2075 0.8945
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0313 0.0313
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0209 0.0899
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0313 0.0326
Echinococcus granulosus tar DNA binding protein 0.0194 0.2075 0.2075
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0313 0.0313

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

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