Detailed information for compound 1588076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.65 | Formula: C31H39FN2O5
  • H donors: 3 H acceptors: 4 LogP: 4.58 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCC[C@H](C(=O)OCCNC(=O)[C@H](CC(=O)N[C@H](Cc1ccccc1)CO)CC=C)Cc1ccc(cc1)F
  • InChi: 1S/C31H39FN2O5/c1-3-5-12-26(19-24-13-15-27(32)16-14-24)31(38)39-18-17-33-30(37)25(9-4-2)21-29(36)34-28(22-35)20-23-10-7-6-8-11-23/h3-4,6-8,10-11,13-16,25-26,28,35H,1-2,5,9,12,17-22H2,(H,33,37)(H,34,36)/t25-,26-,28+/m0/s1
  • InChiKey: VQJICWIMMKWRKO-UNCTUWKVSA-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 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0096 0.1709 0.3907
Trypanosoma brucei Replication factor A protein 1 0.0182 0.4234 0.5
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.038 1 1
Brugia malayi BRCA2 repeat family protein 0.0077 0.1163 0.0663
Leishmania major replication factor A, 51kDa subunit, putative 0.0182 0.4234 0.5
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.038 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.3127 0.2738
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3127 0.3127
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0361 0.9454 0.9053
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3127 0.3127
Entamoeba histolytica replication factor A protein 1, putative 0.0163 0.3688 1
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.038 1 1
Plasmodium falciparum replication protein A1, large subunit 0.0182 0.4234 0.5
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0182 0.4234 1
Schistosoma mansoni replication factor A 1 rfa1 0.038 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0536 0.0536
Trypanosoma cruzi Replication factor A protein 1 0.0182 0.4234 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.038 1 1
Giardia lamblia Hypothetical protein 0.0056 0.0546 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.038 1 1
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.034 0.8837 1
Loa Loa (eye worm) BRCA2 repeat family protein 0.0077 0.1163 0.1163
Plasmodium vivax replication protein A1, large subunit, putative 0.0182 0.4234 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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