Detailed information for compound 1299520

Basic information

Technical information
  • TDR Targets ID: 1299520
  • Name: ASN 05671644
  • MW: 324.4 | Formula: C17H16N4OS
  • H donors: 0 H acceptors: 4 LogP: 2.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1nnc(s1)c1ccncc1)C(=O)CCc1ccccc1
  • InChi: 1S/C17H16N4OS/c1-21(15(22)8-7-13-5-3-2-4-6-13)17-20-19-16(23-17)14-9-11-18-12-10-14/h2-6,9-12H,7-8H2,1H3
  • InChiKey: XULIGQGBDQBKET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000765731
  • N-methyl-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
  • N-methyl-3-phenyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]propanamide
  • N-methyl-3-phenyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]propionamide
  • N-Methyl-3-phenyl-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-propionamide
  • SMR000278837
  • ZINC01356642

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6168 1
Leishmania major DNA polymerase kappa, putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.4194 0.68
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.53 0.53
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.4194 1
Entamoeba histolytica hypothetical protein 0.0037 0.4194 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.6168 0.6168
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6168 1
Leishmania major DNA polymerase eta, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.4194 0.68
Loa Loa (eye worm) hypothetical protein 0.0041 0.53 0.53
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Brugia malayi hypothetical protein 0.0037 0.4194 0.4194
Trypanosoma brucei unspecified product 0.002 0 0.5
Giardia lamblia DINP protein human, muc B family 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6168 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.53 0.8593
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6168 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6168 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.4194 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.4194 0.68
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6168 1
Entamoeba histolytica hypothetical protein 0.0037 0.4194 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6168 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.6168 0.6168
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.4194 0.68

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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