Detailed information for compound 1335359

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.508 | Formula: C22H25FN2O5S
  • H donors: 0 H acceptors: 3 LogP: 2.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OCC1CCCO1
  • InChi: 1S/C22H25FN2O5S/c23-18-3-1-5-21(15-18)31(27,28)25-12-10-24(11-13-25)22(26)17-6-8-19(9-7-17)30-16-20-4-2-14-29-20/h1,3,5-9,15,20H,2,4,10-14,16H2
  • InChiKey: CSJRNDCUEKQJAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 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
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1104 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0129 0.1787
Schistosoma mansoni chromobox protein 0.0084 0.0442 0.0383
Echinococcus granulosus chromobox protein 1 0.0084 0.0442 0.0383
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0129 1
Brugia malayi Heterochromatin protein 1 0.0084 0.0442 0.0383
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1104 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0442 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0095 0.0906
Toxoplasma gondii ABC1 family protein 0.0043 0.0061 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2256 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0061 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0061 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0061 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1104 1 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0095 0.0035
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0061 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0061 0.5
Onchocerca volvulus 0.0043 0.0061 0.4724
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0129 0.1787
Loa Loa (eye worm) hypothetical protein 0.0047 0.0095 0.0095
Onchocerca volvulus 0.0043 0.0061 0.4724
Mycobacterium ulcerans beta-lactamase 0.0043 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0061 0.5
Onchocerca volvulus 0.0043 0.0061 0.4724
Leishmania major hypothetical protein, conserved 0.0043 0.0061 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0061 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.0442 0.0383
Echinococcus multilocularis chromobox protein 1 0.0084 0.0442 0.0383
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Mycobacterium ulcerans lipase LipD 0.0043 0.0061 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0442 0.0383
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0061 0.0061
Mycobacterium leprae Probable lipase LipE 0.0043 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Loa Loa (eye worm) beta-lactamase 0.0043 0.0061 0.0061
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0095 0.7399
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0442 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0095 0.0906
Echinococcus granulosus chromobox protein 1 0.0084 0.0442 0.0383
Schistosoma mansoni serine/threonine protein kinase 0.1104 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0061 0.0061
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0061 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 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) = 10 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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