Detailed information for compound 1496560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.716 | Formula: C35H40N4O4
  • H donors: 2 H acceptors: 4 LogP: 4.32 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cccc(c1)C(=O)N(Cc1ccccc1)C)Cc1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
  • InChi: 1S/C35H40N4O4/c1-38(24-26-8-3-2-4-9-26)34(42)29-12-7-13-31(23-29)36-32(40)22-25-14-16-30(17-15-25)37-33(41)27-18-20-39(21-19-27)35(43)28-10-5-6-11-28/h2-4,7-9,12-17,23,27-28H,5-6,10-11,18-22,24H2,1H3,(H,36,40)(H,37,41)
  • InChiKey: GRMASBSHSWCDIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cytochrome b 0.0451 1 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0451 1 0.5
Plasmodium vivax cytochrome b 0.0451 1 0.5
Loa Loa (eye worm) cytochrome b 0.0451 1 1
Echinococcus granulosus cytochrome B 0.0451 1 1
Plasmodium falciparum cytochrome b 0.0451 1 0.5
Toxoplasma gondii cytochrome b 0.0451 1 0.5
Schistosoma mansoni cytochrome b 0.0451 1 1
Echinococcus multilocularis geminin 0.0205 0.3697 0.5
Toxoplasma gondii apocytochrome b, putative 0.0451 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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