Detailed information for compound 1411278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.065 | Formula: C23H27ClF2N4O3S2
  • H donors: 0 H acceptors: 4 LogP: 4.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1)c1sc2c(n1)c(F)cc(c2)F)C.Cl
  • InChi: 1S/C23H26F2N4O3S2.ClH/c1-27(2)10-5-13-29(23-26-21-19(25)14-17(24)15-20(21)33-23)22(30)16-6-8-18(9-7-16)34(31,32)28-11-3-4-12-28;/h6-9,14-15H,3-5,10-13H2,1-2H3;1H
  • InChiKey: WBSCMKNKUVOPTB-UHFFFAOYSA-N  

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 glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.1868 0.5757
Loa Loa (eye worm) hypothetical protein 0.0107 0.2876 0.2457
Loa Loa (eye worm) hypothetical protein 0.0117 0.3245 0.2848
Schistosoma mansoni glutamate receptor NMDA 0.0102 0.2715 0.7993
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.1868 0.5757
Echinococcus granulosus glutamate receptor NMDA 0.0078 0.1893 0.5834
Brugia malayi Rhodanese-like domain containing protein 0.0116 0.3189 0.275
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0086 0.2149 0.6622
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0116 0.3189 0.9827
Loa Loa (eye worm) hypothetical protein 0.0044 0.0691 0.0144
Loa Loa (eye worm) hypothetical protein 0.0041 0.0606 0.0054
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.3245 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3189 0.2789
Schistosoma mansoni transient receptor potential channel 0.0078 0.1868 0.4782
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.1868 0.5757
Schistosoma mansoni transient receptor potential channel 0.0117 0.3245 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1267 0.0704
Loa Loa (eye worm) hypothetical protein 0.0116 0.3189 0.2789
Loa Loa (eye worm) hypothetical protein 0.0107 0.2876 0.2457
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0086 0.2149 0.6622
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0691 0.009
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6661 0.5098
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6661 0.5098
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Loa Loa (eye worm) hypothetical protein 0.0074 0.1733 0.1247
Echinococcus multilocularis nmda type glutamate receptor 0.0082 0.2024 0.6238
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0116 0.3189 0.9787
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.0691 0.2128
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0116 0.3189 0.9827
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Entamoeba histolytica rodhanase-like domain containing protein 0.0116 0.3189 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1267 0.0754
Loa Loa (eye worm) hypothetical protein 0.006 0.1267 0.0754
Entamoeba histolytica rodhanase-like domain containing protein 0.0116 0.3189 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.6279 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.311 0.9582
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.311 0.9582
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.1868 0.5757
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1267 0.0704
Echinococcus granulosus nmda type glutamate receptor 0.0082 0.2024 0.6238
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.3245 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.1868 0.4782
Brugia malayi Rhodanese-like domain containing protein 0.0116 0.3189 0.275
Echinococcus multilocularis glutamate receptor NMDA 0.0078 0.1893 0.5834
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6279 0.4536
Entamoeba histolytica rodhanase-like domain containing protein 0.0116 0.3189 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.0691 0.2128
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.3245 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 3.7573 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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