Detailed information for compound 1662364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.891 | Formula: C18H21ClF3N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.33 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@]1(C)C[C@H](C1)CN(S(=O)(=O)c1ccc(cc1)Cl)[C@@H](C(=O)N)CCC(F)(F)F
  • InChi: 1S/C18H21ClF3N3O3S/c1-17(11-23)8-12(9-17)10-25(15(16(24)26)6-7-18(20,21)22)29(27,28)14-4-2-13(19)3-5-14/h2-5,12,15H,6-10H2,1H3,(H2,24,26)/t12-,15-,17-/m1/s1
  • InChiKey: DQLVLNIXRNYZNK-SRCQZFHVSA-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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus 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
Brugia malayi 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
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0207 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0207 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0207 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.7639 0.7639
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0207 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0207 0.0207
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1343 0.1343
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0207 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0207 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3517 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1343 0.1343
Schistosoma mansoni survival motor neuron protein 0.0047 0.1063 0.1063
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0207 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0037 0.0721 0.0721
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 1 1
Brugia malayi hypothetical protein 0.023 0.7639 0.7639
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0055 0.1343 0.1343
Loa Loa (eye worm) hypothetical protein 0.023 0.7639 0.7639
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0207 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0207 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0721 0.0721
Loa Loa (eye worm) hypothetical protein 0.0023 0.0207 0.0207
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0207 0.5
Onchocerca volvulus 0.0047 0.1063 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0207 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0721 0.0721
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0207 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0207 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0207 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.1063 0.1063
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0207 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.3517 0.5
Echinococcus granulosus survival motor neuron protein 1 0.023 0.7639 0.7639
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0207 0.0207
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0207 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0207 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0207 0.0207
Mycobacterium ulcerans hypothetical protein 0.0023 0.0207 0.5
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.3517 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1063 0.1063
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1343 0.1343

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 58.7 nM Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant ChEMBL. 22420884

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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