Detailed information for compound 418758

Basic information

Technical information
  • TDR Targets ID: 418758
  • Name: N-(3-hydroxyphenyl)-3-[(3-hydroxyphenyl)sulfa moyl]benzamide
  • MW: 384.406 | Formula: C19H16N2O5S
  • H donors: 4 H acceptors: 5 LogP: 2.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)NC(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)O
  • InChi: 1S/C19H16N2O5S/c22-16-7-2-5-14(11-16)20-19(24)13-4-1-9-18(10-13)27(25,26)21-15-6-3-8-17(23)12-15/h1-12,21-23H,(H,20,24)
  • InChiKey: DAOCXHQUKAUQNJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • BAS 00093476
  • N-(3-Hydroxy-phenyl)-3-(3-hydroxy-phenylsulfamoyl)-benzamide
  • ChemDiv2_003207
  • EU-0000103
  • CBDivE_007277
  • ZINC00754839

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0108 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0108 0.0023
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0108 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0086 0.7923
Trichomonas vaginalis esterase, putative 0.0043 0.0108 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0108 0.0023
Echinococcus multilocularis pyruvate kinase 0.004 0.0086 0.006
Entamoeba histolytica pyruvate kinase, putative 0.0028 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0108 0.0023
Onchocerca volvulus 0.0043 0.0108 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0108 0.0023
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0108 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0108 0.0023
Loa Loa (eye worm) hypothetical protein 0.004 0.0086 0.7923
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0108 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1449 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0108 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0108 0.0023
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0108 0.0082
Onchocerca volvulus 0.0043 0.0108 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0108 0.0023
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0108 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0409 0.2681 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Chlamydia trachomatis pyruvate kinase 0.004 0.0086 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.0086 0.7923
Loa Loa (eye worm) pyruvate kinase 0.004 0.0086 0.7923
Brugia malayi beta-lactamase family protein 0.0043 0.0108 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0108 0.0023
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0108 1
Leishmania major hypothetical protein, conserved 0.0043 0.0108 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1758 0.1686
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0108 0.0023
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0108 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0108 0.0023
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0108 1
Onchocerca volvulus 0.0043 0.0108 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0108 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0108 0.0023
Mycobacterium ulcerans hypothetical protein 0.0043 0.0108 0.0023
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0108 0.0023
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0108 0.0087
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0108 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0409 0.2681 0.2617
Echinococcus multilocularis pyruvate kinase 0.004 0.0086 0.006
Brugia malayi beta-lactamase family protein 0.0043 0.0108 1
Giardia lamblia Pyruvate kinase 0.004 0.0086 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0108 0.0087
Mycobacterium ulcerans thymidine phosphorylase 0.1449 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0108 0.0023
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0108 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0108 0.0023
Brugia malayi beta-lactamase 0.0043 0.0108 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0108 0.0023
Echinococcus multilocularis thymidine phosphorylase 0.1449 1 1
Plasmodium falciparum pyruvate kinase 0.004 0.0086 0.5
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0409 0.2681 0.2617
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0108 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0108 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0108 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0108 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity against Vero cells at 23.8 ug/mL by Neutral red assay ChEMBL. 15588096
Activity (binding) 0 Inhibition of Leishmania donovani cysteine protease ChEMBL. 15588096
EC50 (functional) = 35.1 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as LDH activity after 48 hrs ChEMBL. 15588096
EC50 (functional) = 35.1 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as LDH activity after 48 hrs ChEMBL. 15588096
EC50 (functional) = 37.7 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as LDH activity after 48 hrs ChEMBL. 15588096
EC50 (functional) = 37.7 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as LDH activity after 48 hrs ChEMBL. 15588096
IC50 (functional) = 0.3 uM Antileishmanial activity against Leishmania donovani promastigotes after 72 hrs by Alamar blue assay ChEMBL. 15588096
IC50 (functional) = 0.3 uM Antileishmanial activity against Leishmania donovani promastigotes after 72 hrs by Alamar blue assay ChEMBL. 15588096
IC50 (binding) > 50 uM Inhibition of Plasmodium falciparum recombinant falcipain-2 ChEMBL. 15588096
IC50 (binding) > 50 uM Inhibition of Plasmodium falciparum recombinant falcipain-3 ChEMBL. 15588096
IC50 (binding) > 50 uM Inhibition of Plasmodium falciparum recombinant falcipain-2 ChEMBL. 15588096
IC50 (binding) > 50 uM Inhibition of Plasmodium falciparum recombinant falcipain-3 ChEMBL. 15588096
Potency (functional) 1.8526 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 100 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
Leishmania donovani ChEMBL23 15588096

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

1 literature reference was collected for this gene.

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