Detailed information for compound 721254

Basic information

Technical information
  • TDR Targets ID: 721254
  • Name: ZINC01124900
  • MW: 321.37 | Formula: C15H16FN3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1nnc(n1CC=C)SCC(=O)c1ccc(cc1)F
  • InChi: 1S/C15H16FN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3
  • InChiKey: IMNADKVODKTDMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-{[4-allyl-5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
  • MLS000049829
  • SMR000077965
  • ST5436540

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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 aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 0.1288 0.1503
Onchocerca volvulus 0.0286 0.9804 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2203 0.4463
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1654 0.7019
Echinococcus multilocularis muscleblind protein 0.0149 0.4936 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2357 1
Brugia malayi Bromodomain containing protein 0.0091 0.2859 0.3336
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0875 0.1774
Echinococcus multilocularis zinc finger protein 0.0024 0.0482 0.0976
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0373 0.1585
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0922 0.1869
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2247 0.4552
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.4702 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1389 0.1621
Brugia malayi Pre-SET motif family protein 0.0251 0.857 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.4936 0.5759
Schistosoma mansoni zinc finger protein 0.0024 0.0482 0.2044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1654 0.7019
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0609 0.1234
Schistosoma mansoni hypothetical protein 0.0018 0.0298 0.1265
Schistosoma mansoni zinc finger protein 0.0018 0.0298 0.1265
Treponema pallidum fructose-bisphosphate aldolase 0.0292 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Trypanosoma cruzi ISWI complex protein 0.0018 0.0298 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.4702 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0609 0.2584
Loa Loa (eye worm) hypothetical protein 0.0085 0.2676 0.3122
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.4702 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2247 1
Schistosoma mansoni hypothetical protein 0.0025 0.0527 0.2236
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.857 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0922 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0609 0.1234
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0922 0.3914
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.04 0.0466
Onchocerca volvulus 0.0036 0.0922 0.0941
Brugia malayi Muscleblind-like protein 0.0149 0.4936 0.5759
Loa Loa (eye worm) hypothetical protein 0.0149 0.4936 0.5759
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2247 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1654 0.3351
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2247 0.9534
Echinococcus granulosus muscleblind protein 0.0149 0.4936 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0373 0.0757
Loa Loa (eye worm) hypothetical protein 0.0052 0.1471 0.1717
Brugia malayi Pre-SET motif family protein 0.0036 0.0922 0.1076
Loa Loa (eye worm) hypothetical protein 0.0057 0.1654 0.193
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Brugia malayi PHD-finger family protein 0.003 0.0711 0.0829
Echinococcus multilocularis muscleblind protein 1 0.0149 0.4936 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1654 0.3351
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0527 0.0615
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1183 0.2397
Trypanosoma brucei ISWI complex protein 0.0018 0.0298 0.5
Trypanosoma cruzi ISWI complex protein 0.0018 0.0298 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2247 0.4552
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0373 0.1585
Brugia malayi Bromodomain containing protein 0.0046 0.1285 0.1499
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1183 0.2397
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2203 0.4463
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2247 0.9534
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0922 0.3914
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0373 0.0757
Echinococcus granulosus zinc finger protein 0.0024 0.0482 0.0976

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 2.3323 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 22.3872 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 44.6684 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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