Detailed information for compound 1444501

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.481 | Formula: C22H21F2N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)NCc1ccco1)CC(=O)Nc1c(F)cccc1F
  • InChi: 1S/C22H21F2N3O5S/c1-2-27(14-20(28)26-21-18(23)6-3-7-19(21)24)22(29)15-8-10-17(11-9-15)33(30,31)25-13-16-5-4-12-32-16/h3-12,25H,2,13-14H2,1H3,(H,26,28)
  • InChiKey: RRVBYOMSKKBQQO-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
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0066 0.0156
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0066 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.044 0.4275 0.9154
Loa Loa (eye worm) hypothetical protein 0.0089 0.0554 0.1186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.0448
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0191 0.041
Brugia malayi beta-lactamase family protein 0.0043 0.0066 0.0142
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0066 0.0142
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0066 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.0448
Brugia malayi SWIRM domain containing protein 0.0477 0.467 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0089 0.0554 0.196
Trichomonas vaginalis esterase, putative 0.0043 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.467 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0191 0.041
Loa Loa (eye worm) beta-lactamase 0.0043 0.0066 0.0142
Giardia lamblia hypothetical protein 0.0037 0 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0089 0.0554 0.1296
Echinococcus multilocularis protoporphyrinogen oxidase 0.0089 0.0554 0.0554
Toxoplasma gondii ABC1 family protein 0.0043 0.0066 0.12
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0066 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0089 0.0554 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0089 0.0554 0.5
Loa Loa (eye worm) hypothetical protein 0.044 0.4275 0.9154
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0066 0.0156
Entamoeba histolytica SWIRM domain protein 0.0037 0 0.5
Mycobacterium ulcerans monoamine oxidase 0.0089 0.0554 1
Toxoplasma gondii histone lysine-specific demethylase 0.0089 0.0554 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0066 0.5
Schistosoma mansoni amine oxidase 0.0089 0.0554 0.1296
Echinococcus multilocularis lysine specific histone demethylase 1A 0.044 0.4275 0.4275
Plasmodium vivax hypothetical protein, conserved 0.0089 0.0554 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0127 0.0949 0.2032
Echinococcus granulosus lysine specific histone demethylase 1A 0.044 0.4275 1
Brugia malayi beta-lactamase family protein 0.0043 0.0066 0.0142
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0089 0.0554 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0089 0.0554 0.196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0191 0.0448
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0066 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0089 0.0554 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1135 0.2431
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0554 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0066 0.0156
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0089 0.0554 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1135 0.2431
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0089 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0554 0.1186
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0089 0.0554 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0089 0.0554 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0066 0.0142
Schistosoma mansoni Lysine-specific histone demethylase 1 0.044 0.4275 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.0949 0.2032
Brugia malayi hypothetical protein 0.0089 0.0554 0.1186
Mycobacterium ulcerans dehydrogenase 0.0089 0.0554 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0089 0.0554 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0191 0.0191
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0089 0.0554 1
Echinococcus multilocularis 0.0089 0.0554 0.0554
Leishmania major UDP-galactopyranose mutase 0.0089 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Brugia malayi beta-lactamase 0.0043 0.0066 0.0142
Schistosoma mansoni amine oxidase 0.0089 0.0554 0.1296
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2554 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0191 0.0191
Plasmodium vivax hypothetical protein, conserved 0.0089 0.0554 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0191 0.0448
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0554 1
Entamoeba histolytica SWIRM domain protein 0.0037 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0089 0.0554 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0089 0.0554 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Loa Loa (eye worm) hypothetical protein 0.0043 0.0066 0.0142
Brugia malayi MH2 domain containing protein 0.0144 0.1135 0.2431
Onchocerca volvulus 0.0477 0.467 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0191 0.0448
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0066 0.0066
Echinococcus granulosus lysine specific histone demethylase 1A 0.0089 0.0554 0.1296

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5774 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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