Detailed information for compound 1202539

Basic information

Technical information
  • TDR Targets ID: 1202539
  • Name: 1-[5-(3-fluorophenyl)-3-(5-methylfuran-2-yl)- 4,5-dihydropyrazol-1-yl]ethanone
  • MW: 286.301 | Formula: C16H15FN2O2
  • H donors: 0 H acceptors: 1 LogP: 2.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C1CC(=NN1C(=O)C)c1ccc(o1)C
  • InChi: 1S/C16H15FN2O2/c1-10-6-7-16(21-10)14-9-15(19(18-14)11(2)20)12-4-3-5-13(17)8-12/h3-8,15H,9H2,1-2H3
  • InChiKey: HBLIBOGMGFMGHD-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[5-(3-fluorophenyl)-3-(5-methyl-2-furyl)-4,5-dihydropyrazol-1-yl]ethanone
  • BAS 00615607
  • STK332121
  • MLS000692782
  • SMR000285140

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii 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
Candida albicans aldehyde dehydrogenase 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0085 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.8433 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1265 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.1265 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.8433 0.8207
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.8433 0.8207
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.1265 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0077 0.8903 0.8744
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8433 0.8433
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.1265 0.0159
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8433 1
Brugia malayi Cytochrome P450 family protein 0.0024 0.202 0.0865
Loa Loa (eye worm) CYP4Cod1 0.0024 0.202 0.101
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0085 1 1
Trypanosoma brucei cytochrome P450, putative 0.0024 0.202 0.0865
Brugia malayi Cytochrome P450 family protein 0.0024 0.202 0.0865
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0085 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.202 0.0865
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.202 0.101
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.1265 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0085 1 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.1265 0.1265
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0024 0.202 0.1054
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0077 0.8903 0.8744
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.202 0.101
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.202 0.0865
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.8433 1
Leishmania major cytochrome p450-like protein 0.0024 0.202 0.0865
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0085 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0085 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8433 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8433 0.8433
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0085 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0085 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0085 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0085 1 1
Echinococcus granulosus lysosomal protective protein 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.1265 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.1265 0.1265
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1265 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.1265 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.8433 0.8207
Echinococcus multilocularis lysosomal protective protein 0.0085 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.1265 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0085 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8433 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 14.1254 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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