Detailed information for compound 1488615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 681.817 | Formula: C40H47N3O7
  • H donors: 3 H acceptors: 5 LogP: 5.48 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCN(C(=O)C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3c3c2cccc3)C(=O)OC[C@@H](NC1=O)C(C)(C)C)Cc1ccccc1
  • InChi: 1S/C40H47N3O7/c1-40(2,3)35-26-49-38(47)34(41-39(48)50-25-33-31-18-10-8-16-29(31)30-17-9-11-19-32(30)33)20-12-7-15-28(37(46)42-35)23-36(45)43(21-22-44)24-27-13-5-4-6-14-27/h4-14,16-19,28,33-35,44H,15,20-26H2,1-3H3,(H,41,48)(H,42,46)/b12-7-/t28-,34+,35+/m0/s1
  • InChiKey: YDOGHLZRPJOCGH-CVOVJSDASA-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
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Protein Wnt-04 0.0016 0.0112 0.0181
Schistosoma mansoni wnt related 0.0016 0.0112 1
Brugia malayi Wnt-2 protein precursor 0.0016 0.0112 0.0298
Echinococcus granulosus Protein Wnt-11b 0.0016 0.0112 0.0181
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0119
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1425 0.377
Echinococcus multilocularis wingless type MMTV integration site family 0.0016 0.0112 0.0068
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0119
Echinococcus multilocularis wnt family member wnt11 2 0.0016 0.0112 0.0068
Echinococcus multilocularis protein Wnt 2 0.0016 0.0112 0.0068
Schistosoma mansoni wnt related 0.0016 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0112 0.0298
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 0.3779 0.3751
Brugia malayi MH2 domain containing protein 0.0144 0.1425 0.377
Brugia malayi Wnt-4 protein precursor 0.0016 0.0112 0.0298
Schistosoma mansoni wnt related 0.0016 0.0112 1
Echinococcus granulosus Protein Wnt-5 0.0016 0.0112 0.0181
Loa Loa (eye worm) CWN-2 protein 0.0016 0.0112 0.0298
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0045 0.0119
Brugia malayi wnt family protein 0.0016 0.0112 0.0298
Loa Loa (eye worm) hypothetical protein 0.0016 0.0112 0.0298
Schistosoma mansoni wnt-5 0.0016 0.0112 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0373 0.3779 1
Loa Loa (eye worm) Wnt2 protein 0.0016 0.0112 0.0298
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0119
Echinococcus granulosus protein Wnt 2 0.0016 0.0112 0.0181
Echinococcus multilocularis protein Wnt 1 0.0016 0.0112 0.0068
Echinococcus multilocularis WNT 0.0016 0.0112 0.0068
Echinococcus granulosus Protein Wnt-111 0.0016 0.0112 0.0181
Loa Loa (eye worm) hypothetical protein 0.0016 0.0112 0.0298
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0045 0.0119
Loa Loa (eye worm) wnt-4 protein 0.0016 0.0112 0.0298
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0119
Loa Loa (eye worm) Smad1 0.001 0.0045 0.0119
Schistosoma mansoni wnt related 0.0016 0.0112 1
Echinococcus granulosus protein Wnt 1 0.0016 0.0112 0.0181
Loa Loa (eye worm) zinc finger protein 0.0373 0.3779 1
Brugia malayi wnt family protein 0.0016 0.0112 0.0298
Brugia malayi wnt family protein 0.0016 0.0112 0.0298
Echinococcus multilocularis WNT 0.0016 0.0112 0.0068
Loa Loa (eye worm) hypothetical protein 0.0016 0.0112 0.0298
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 0.3779 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0112 0.0298
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1425 0.377
Brugia malayi Smad1 0.001 0.0045 0.0119
Brugia malayi wnt family protein 0.0016 0.0112 0.0298

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.8 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 12.5 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3183 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 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) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 79.4328 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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