Detailed information for compound 155582

Basic information

Technical information
  • TDR Targets ID: 155582
  • Name: 4-methyl-N-(2-phenylpyrazol-3-yl)benzenesulfo namide
  • MW: 313.374 | Formula: C16H15N3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1
  • InChi: 1S/C16H15N3O2S/c1-13-7-9-15(10-8-13)22(20,21)18-16-11-12-17-19(16)14-5-3-2-4-6-14/h2-12,18H,1H3
  • InChiKey: VVUQNTKYPPFMID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-N-(2-phenyl-3-pyrazolyl)benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.11 0.5
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4182 0.3704
Brugia malayi Latrophilin receptor protein 2 0.0086 0.2396 0.2396
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.8717 0.8717
Schistosoma mansoni hypothetical protein 0.0185 0.6481 0.8474
Brugia malayi MH2 domain containing protein 0.0239 0.8717 0.8717
Loa Loa (eye worm) pigment dispersing factor receptor c 0.027 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.7216 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.11 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.11 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0203 0.7216 0.7216
Loa Loa (eye worm) hypothetical protein 0.0185 0.6481 0.6481
Brugia malayi hypothetical protein 0.0054 0.11 0.11
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4182 0.3704
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.11 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0203 0.7216 1
Leishmania major hypothetical protein, conserved 0.0054 0.11 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.11 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0203 0.7216 0.7216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.7216 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2396 0.2396
Loa Loa (eye worm) RNA binding protein 0.0129 0.4182 0.4182
Loa Loa (eye worm) hypothetical protein 0.0054 0.11 0.11
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0203 0.7216 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0203 0.7216 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4182 0.3704
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4182 0.3704
Loa Loa (eye worm) latrophilin receptor protein 2 0.0086 0.2396 0.2396
Brugia malayi latrophilin 2 splice variant baaae 0.0185 0.6481 0.6481
Brugia malayi hypothetical protein 0.0035 0.0312 0.0312
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.8717 0.8717
Echinococcus granulosus tar DNA binding protein 0.0129 0.4182 0.3704
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.11 0.5
Brugia malayi TAR-binding protein 0.0129 0.4182 0.4182
Loa Loa (eye worm) TAR-binding protein 0.0129 0.4182 0.4182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0203 0.7216 1
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.4182 0.4182
Brugia malayi RNA binding protein 0.0129 0.4182 0.4182
Echinococcus multilocularis tar DNA binding protein 0.0129 0.4182 0.3704
Brugia malayi Calcitonin receptor-like protein seb-1 0.027 1 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4182 0.3704
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.7216 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.11 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.4182 0.4182
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0086 0.2396 0.2396

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.6 uM Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 0.6 uM Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 100 uM Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 100 uM Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 170 uM Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 170 uM Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 220 uM Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 220 uM Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain ChEMBL. 11606127
Ki (ADMET) = 0.1 uM Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme ChEMBL. 10956186
Ki (ADMET) = 0.1 uM Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme ChEMBL. 10956186

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

2 literature references were collected for this gene.

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