Detailed information for compound 1495731

Basic information

Technical information
  • TDR Targets ID: 1495731
  • Name: N-[(4-fluorophenyl)methyl]-2-(6-pyridin-2-ylp yridazin-3-yl)sulfanylacetamide
  • MW: 354.401 | Formula: C18H15FN4OS
  • H donors: 1 H acceptors: 4 LogP: 2.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)F)CSc1ccc(nn1)c1ccccn1
  • InChi: 1S/C18H15FN4OS/c19-14-6-4-13(5-7-14)11-21-17(24)12-25-18-9-8-16(22-23-18)15-3-1-2-10-20-15/h1-10H,11-12H2,(H,21,24)
  • InChiKey: WDMWOZKPEDPFFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-fluorophenyl)methyl]-2-[6-(2-pyridyl)pyridazin-3-yl]sulfanyl-acetamide
  • N-[(4-fluorophenyl)methyl]-2-[[6-(2-pyridyl)-3-pyridazinyl]thio]acetamide
  • N-(4-fluorobenzyl)-2-[[6-(2-pyridyl)pyridazin-3-yl]thio]acetamide
  • N-[(4-fluorophenyl)methyl]-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanyl-ethanamide
  • ZINC04358092
  • MLS000678498
  • SMR000323984

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4491 0.7777
Echinococcus granulosus tar DNA binding protein 0.0076 0.4491 0.5766
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4132 0.5286
Echinococcus multilocularis peregrin 0.0038 0.1362 0.1574
Brugia malayi PHD-finger family protein 0.0035 0.1129 0.0449
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1129 0.1262
Loa Loa (eye worm) RNA binding protein 0.0076 0.4491 0.4491
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1129 0.1129
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.192 0.192
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4132 0.5286
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2252 0.2766
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1129 0.1702
Schistosoma mansoni hypothetical protein 0.0035 0.1129 0.1702
Brugia malayi Bromodomain containing protein 0.0038 0.1362 0.07
Brugia malayi TAR-binding protein 0.0076 0.4491 0.4068
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.765 1
Onchocerca volvulus Alhambra homolog 0.0035 0.1129 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2252 0.2766
Brugia malayi Bromodomain containing protein 0.0046 0.2028 0.1417
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.006 0.3177 0.3177
Brugia malayi RNA binding protein 0.0076 0.4491 0.4068
Loa Loa (eye worm) hypothetical protein 0.0049 0.2268 0.2268
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1129 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0052 0.2456 0.2456
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4491 0.7777
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.192 0.2321
Giardia lamblia PHD finger protein 15 0.0035 0.1129 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0292 0.0188
Brugia malayi Bromodomain containing protein 0.0091 0.5636 0.5302
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1732 0.207
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.192 0.3131
Loa Loa (eye worm) hypothetical protein 0.0046 0.2035 0.2035
Brugia malayi jmjC domain containing protein 0.0115 0.765 0.747
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.4181 0.4181
Loa Loa (eye worm) hypothetical protein 0.0035 0.1129 0.1129
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0479 0.0391
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4491 0.7777
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.765 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.5721 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.5216 0.5216
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4491 0.5766
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0479 0.0527
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1796 0.2155
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1129 0.5
Plasmodium falciparum phd finger protein, putative 0.0035 0.1129 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4491 0.4068
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1129 0.1262
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4491 0.7777
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4491 0.4491
Brugia malayi jmjC domain containing protein 0.0045 0.192 0.1301
Schistosoma mansoni bromodomain containing protein 0.0076 0.4484 0.7765
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.192 0.3131
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1796 0.2155
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4491 0.7777
Echinococcus granulosus peregrin 0.0038 0.1362 0.1574
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1129 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0479 0.0391

Activities

Activity type Activity value Assay description Source Reference
AbsAC1000_uM (functional) = 4.861 uM PUBCHEM_BIOASSAY: In vivo-based yeast HTS to detect compounds rescuing yeast growth/survival of Plasmodium Falciparum HSP40-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504552] ChEMBL. No reference
AbsAC35 (functional) = 28.71 uM PubChem BioAssay. Cell-based secondary assay to test the inhibitory activity of small molecule on Plasmodium flaciparum (3D7 strain) survival in red blood cells Measured in Cell-Based System Using Plate Reader - 2120-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AbsAC35 (functional) = 37.46 uM PubChem BioAssay. Cell-based secondary assay to test the inhibitory activity of small molecule on Plasmodium flaciparum (HB3 strain) survival in red blood cells Measured in Cell-Based System Using Plate Reader - 2120-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 7.0795 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) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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