Detailed information for compound 1437951

Basic information

Technical information
  • TDR Targets ID: 1437951
  • Name: C785-0970
  • MW: 410.489 | Formula: C21H22N4O3S
  • H donors: 1 H acceptors: 2 LogP: 3.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1nc(C)n2c(c1=O)cc1c2ccs1)C(=O)NCc1ccccc1OC
  • InChi: 1S/C21H22N4O3S/c1-4-15(20(26)22-12-14-7-5-6-8-18(14)28-3)25-21(27)17-11-19-16(9-10-29-19)24(17)13(2)23-25/h5-11,15H,4,12H2,1-3H3,(H,22,26)
  • InChiKey: SCGFIRCTGLSVMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00113111-01

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) 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
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
Trypanosoma brucei unspecified product 0.003 0.1257 0.281
Brugia malayi ImpB/MucB/SamB family protein 0.0072 0.4472 0.4472
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.2285 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.2285 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.1257 0.281
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei unspecified product 0.0043 0.2285 0.511
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0042 0.2187 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0043 0.2285 0.2285
Leishmania major DNA polymerase eta, putative 0.0072 0.4472 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.2285 0.511
Leishmania major DNA polymerase eta, putative 0.0042 0.2187 0.489
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.2285 0.2285
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.2285 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.4472 0.4472
Echinococcus granulosus dna polymerase eta 0.0072 0.4472 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.1257 0.281
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.2187 0.489
Schistosoma mansoni DNA polymerase eta 0.0072 0.4472 1
Plasmodium falciparum DNA repair protein REV1, putative 0.0013 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0043 0.2285 0.5
Trypanosoma brucei unspecified product 0.003 0.1257 0.281
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.2285 0.511
Schistosoma mansoni terminal deoxycytidyl transferase 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0043 0.2285 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.2285 0.511
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Giardia lamblia DINP protein human, muc B family 0.0043 0.2285 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase eta, putative 0.0072 0.4472 1
Echinococcus multilocularis dna polymerase eta 0.0072 0.4472 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0072 0.4472 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0043 0.2285 0.511
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.2285 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Entamoeba histolytica deoxycytidyl transferase, putative 0.0043 0.2285 0.5
Leishmania major DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511
Trichomonas vaginalis DNA polymerase eta, putative 0.0043 0.2285 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0043 0.2285 0.5
Plasmodium vivax DNA repair protein REV1, putative 0.0013 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.1257 0.281
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.2285 0.511

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 Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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