Detailed information for compound 1585789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.646 | Formula: C27H33N5O5S
  • H donors: 3 H acceptors: 4 LogP: 2.97 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CSCC(=O)Nc1ccc(cc1)C)Cc1ccccc1OC
  • InChi: 1S/C27H33N5O5S/c1-4-5-14-31-25(28)24(26(35)30-27(31)36)32(15-19-8-6-7-9-21(19)37-3)23(34)17-38-16-22(33)29-20-12-10-18(2)11-13-20/h6-13H,4-5,14-17,28H2,1-3H3,(H,29,33)(H,30,35,36)
  • InChiKey: KRHBJRRORWGNMW-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 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
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0482 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.0244 0.3546 0.6204
Echinococcus multilocularis integrin beta 2 0.024 0.3442 0.3442
Echinococcus granulosus integrin beta 2 0.024 0.3442 0.3442
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0208 0.2586 0.4525
Plasmodium falciparum carbonic anhydrase 0.0113 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0208 0.2586 0.4525
Brugia malayi Integrin beta pat-3 precursor 0.0324 0.5716 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0208 0.2586 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0184 0.0322
Schistosoma mansoni integrin beta subunit 0.0191 0.211 0.211
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0411 0.8075 0.8075
Loa Loa (eye worm) hypothetical protein 0.0124 0.0307 0.0537
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0482 1 1
Echinococcus multilocularis integrin alpha 3 0.0121 0.0227 0.0227
Trypanosoma brucei carbonic anhydrase-like protein 0.0208 0.2586 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0848 0.1483
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0208 0.2586 0.2586
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0208 0.2586 0.2586
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0848 0.1483
Treponema pallidum 5'-nucleotidase (ushA) 0.0411 0.8075 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0411 0.8075 1
Brugia malayi Integrin alpha pat-2 precursor 0.0158 0.1227 0.2147
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0208 0.2586 0.4525
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0482 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.0848 0.1483
Echinococcus granulosus alkaline phosphatase 0.0482 1 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0482 1 1
Schistosoma mansoni hypothetical protein 0.0251 0.3728 0.3728
Schistosoma mansoni alkaline phosphatase 0.0482 1 1
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0482 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0208 0.2586 0.5
Schistosoma mansoni integrin alpha 0.0158 0.1227 0.1227
Leishmania major carbonic anhydrase-like protein 0.0208 0.2586 0.5
Echinococcus multilocularis alkaline phosphatase 0.0482 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0208 0.2586 0.2586
Brugia malayi Integrin alpha cytoplasmic region family protein 0.012 0.0184 0.0322
Echinococcus granulosus carbonic anhydrase II 0.0208 0.2586 0.2586
Echinococcus granulosus integrin alpha 3 0.0121 0.0227 0.0227
Giardia lamblia Hypothetical protein 0.0168 0.1495 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0169 0.1526 0.189
Schistosoma mansoni alkaline phosphatase 0.0482 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0208 0.2586 0.4525
Loa Loa (eye worm) integrin beta-2 0.0324 0.5716 1
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.041 0.8043 0.8043

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 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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