Detailed information for compound 211123

Basic information

Technical information
  • TDR Targets ID: 211123
  • Name: N-(3-hydroxypropyl)-N-(2-phenylpyrazol-3-yl)- 4-prop-2-enylbenzenesulfonamide
  • MW: 397.491 | Formula: C21H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.67 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCN(S(=O)(=O)c1ccc(cc1)CC=C)c1ccnn1c1ccccc1
  • InChi: 1S/C21H23N3O3S/c1-2-7-18-10-12-20(13-11-18)28(26,27)23(16-6-17-25)21-14-15-22-24(21)19-8-4-3-5-9-19/h2-5,8-15,25H,1,6-7,16-17H2
  • InChiKey: HEXQQYAWGOWNGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-allyl-N-(3-hydroxypropyl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
  • 4-allyl-N-(3-hydroxypropyl)-N-(2-phenyl-3-pyrazolyl)benzenesulfonamide
  • N-(3-hydroxypropyl)-N-(2-phenylpyrazol-3-yl)-4-prop-2-enyl-benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 18 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) 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
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 18 490 aa 441 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0058 0.1185 0.5
Brugia malayi Cytochrome P450 family protein 0.0055 0 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0058 0.1185 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.008 1 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0058 0.1185 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0058 0.1185 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.008 1 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0058 0.1185 0.5
Chlamydia trachomatis glutamine binding protein 0.0058 0.1185 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 10 uM Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 10 uM Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 18 uM Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 18 uM Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 35 uM Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 35 uM Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 80 uM Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain ChEMBL. 11606127
IC50 (ADMET) = 80 uM Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain ChEMBL. 11606127

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

1 literature reference was collected for this gene.

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