Detailed information for compound 1402413

Basic information

Technical information
  • TDR Targets ID: 1402413
  • Name: [4-(2-hydroxybenzoyl)pyrazol-1-yl]-(3-morphol in-4-ylsulfonylphenyl)methanone
  • MW: 441.457 | Formula: C21H19N3O6S
  • H donors: 1 H acceptors: 6 LogP: 2.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1C(=O)c1cnn(c1)C(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C21H19N3O6S/c25-19-7-2-1-6-18(19)20(26)16-13-22-24(14-16)21(27)15-4-3-5-17(12-15)31(28,29)23-8-10-30-11-9-23/h1-7,12-14,25H,8-11H2
  • InChiKey: JVYJOFFDIQOMIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(2-hydroxybenzoyl)pyrazol-1-yl]-(3-morpholinosulfonylphenyl)methanone
  • [4-[(2-hydroxyphenyl)-oxomethyl]-1-pyrazolyl]-(3-morpholinosulfonylphenyl)methanone
  • [4-(2-hydroxyphenyl)carbonylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
  • SMR000369064
  • MLS001002541
  • ZINC03434642
  • T5300282

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans aldehyde dehydrogenase 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 ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis 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
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Schistosoma mansoni chromobox protein 0.0084 0.1792 0.0961
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1431 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0678 0.0585
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2791 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.2791 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Loa Loa (eye worm) hypothetical protein 0.0037 0.0218 0.0218
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.2791 0.2791
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1792 0.171
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0678 0.0585
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0558 0.1322
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0869 0.0778
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0678 0.1786
Brugia malayi chromobox protein homolog 3 0.0047 0.0558 0.0558
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2791 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.2791 0.2791
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1431 0.0564
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1431 0.0564
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1792 0.171
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1792 0.1792
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.2791 1
Schistosoma mansoni chromobox protein 0.0084 0.1792 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0558 0.0464
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.2791 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.2791 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.1792 0.2653
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2791 0.2719
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0558 0.0464
Giardia lamblia Kinase, PLK 0.0114 0.2791 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.1792 0.2653
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1431 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.2791 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.1792 0.2653
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0869 0.0778
Echinococcus granulosus chromobox protein 1 0.0084 0.1792 0.2653
Loa Loa (eye worm) hypothetical protein 0.0047 0.0558 0.0558
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.2791 0.2061
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.2791 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.1792 0.1792
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1431 0.5128

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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) 8.9125 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
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.8336 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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

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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