Detailed information for compound 318864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.431 | Formula: C19H20FNO2S
  • H donors: 1 H acceptors: 2 LogP: 4.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)S(=O)(=O)NC1C2CCC1Cc1c(C2)cccc1
  • InChi: 1S/C19H20FNO2S/c20-17-6-3-7-18(12-17)24(22,23)21-19-15-8-9-16(19)11-14-5-2-1-4-13(14)10-15/h1-7,12,15-16,19,21H,8-11H2
  • InChiKey: PGSBVVMYOINGNS-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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831

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
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0669 0.0639
Mycobacterium tuberculosis Probable reductase 0.0088 0.2446 0.4618
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.1471 0.1485
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3423 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Toxoplasma gondii thioredoxin reductase 0.0039 0.0669 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0088 0.2446 0.4618
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.06 0.0605
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0298 1 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.06 0.0605
Brugia malayi Thioredoxin reductase 0.0039 0.0669 0.0488
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.4518 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.991 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0098 0.28 0.5535
Loa Loa (eye worm) glutathione reductase 0.0039 0.0669 0.0639
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0088 0.2446 0.4618
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.991 1
Brugia malayi glutathione reductase 0.0039 0.0669 0.0488
Schistosoma mansoni hypothetical protein 0.0021 0.0039 0.0039
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0088 0.2446 0.4618
Loa Loa (eye worm) hypothetical protein 0.0072 0.1876 0.1861
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0669 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Plasmodium falciparum thioredoxin reductase 0.0039 0.0669 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.1471 0.1485
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0109 0.011
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0088 0.2446 0.4618
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Trypanosoma brucei RNA helicase, putative 0.0105 0.305 0.8645
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0098 0.28 0.1705
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0098 0.28 0.5535
Giardia lamblia Fructose-bisphosphate aldolase 0.0298 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.4518 1
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.991 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0688 0.0694
Plasmodium falciparum glutathione reductase 0.0039 0.0669 0.5
Brugia malayi Bromodomain containing protein 0.0077 0.2032 0.1891
Brugia malayi Bromodomain containing protein 0.0039 0.0687 0.0505
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.991 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0689 0.0659
Loa Loa (eye worm) hypothetical protein 0.0042 0.0776 0.0747
Treponema pallidum fructose-bisphosphate aldolase 0.0298 1 0.5
Plasmodium vivax glutathione reductase, putative 0.0039 0.0669 0.5
Leishmania major trypanothione reductase 0.0039 0.0669 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3423 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0088 0.2446 0.4618
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.4518 1
Schistosoma mansoni hypothetical protein 0.0105 0.305 0.3078
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0688 0.0694
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0109 0.011
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.3423 1
Schistosoma mansoni bromodomain containing protein 0.0065 0.1603 0.1617
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0109 0.011
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.991 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0098 0.28 0.5535
Loa Loa (eye worm) hypothetical protein 0.0044 0.0846 0.0818

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 324 nM Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells ChEMBL. 15603957
IC50 (functional) = 324 nM Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells ChEMBL. 15603957

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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