Detailed information for compound 1359251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.4 | Formula: C20H22N2O3
  • H donors: 2 H acceptors: 3 LogP: 4.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc2c(c1)nc(o2)c1cc(NC(=O)C(C)C)cc(c1O)C
  • InChi: 1S/C20H22N2O3/c1-5-13-6-7-17-16(9-13)22-20(25-17)15-10-14(8-12(4)18(15)23)21-19(24)11(2)3/h6-11,23H,5H2,1-4H3,(H,21,24)
  • InChiKey: FNANLLKOCGUZEX-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
Loa Loa (eye worm) transcription factor SMAD2 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
Brugia malayi MH2 domain containing protein 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
Loa Loa (eye worm) hypothetical protein 0.0159 0.3067 0.3011
Mycobacterium ulcerans thymidylate synthase 0.0469 1 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0408 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0294 0.0294
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0042 0.0042
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0042 0.0042
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0507 0.0507
Echinococcus granulosus geminin 0.0165 0.3204 0.3204
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0042 0.0042
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0507 0.0507
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2732 0.2673
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0469 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0507
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0507
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0507 0.0507
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2732 0.2673
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Schistosoma mansoni single-minded 0.0047 0.057 0.057
Onchocerca volvulus 0.0035 0.0294 0.0294
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.031 0.643 0.6322
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0408 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.057 0.057
Brugia malayi hypothetical protein 0.0159 0.3067 0.3067
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.643 0.6322
Brugia malayi Cytochrome P450 family protein 0.0026 0.0081 0.0081
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0042 0.0042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0507 0.0507
Chlamydia trachomatis oxoacyl-ACP synthase III 0.031 0.643 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.643 0.6322
Brugia malayi hypoxia-induced factor 1 0.0147 0.2792 0.2792
Schistosoma mansoni hypothetical protein 0.0183 0.3608 0.3608
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0294 0.0294
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.45 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0469 1 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.3204 0.3204
Echinococcus granulosus thymidylate synthase 0.0469 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0223 0.45 0.45
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0294 0.0294
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0294 0.0294
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0408 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0408 1
Onchocerca volvulus 0.0469 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0507 0.0429
Brugia malayi hypothetical protein 0.0223 0.45 0.45
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.031 0.643 0.3509
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Brugia malayi hypothetical protein 0.0035 0.0294 0.0294
Treponema pallidum ribonuclease H (rnhA) 0.0022 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0294 0.0294
Brugia malayi PAS domain containing protein 0.0047 0.057 0.057
Loa Loa (eye worm) thymidylate synthase 0.0469 1 1
Echinococcus multilocularis thymidylate synthase 0.0469 1 1
Giardia lamblia Ribonuclease H 0.0022 0 0.5
Trypanosoma brucei unspecified product 0.0024 0.0042 0.0042
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.2792 0.2733
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0469 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0507 0.0507
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.031 0.643 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0469 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.2732 0.2732
Trypanosoma brucei RNA helicase, putative 0.0183 0.3608 0.3608
Schistosoma mansoni hypothetical protein 0.0165 0.3204 0.3204
Echinococcus granulosus single minded 2 0.0035 0.0294 0.0294
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0294 0.0294
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0408 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0507
Echinococcus multilocularis geminin 0.0165 0.3204 0.3204

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (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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