Detailed information for compound 447397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.534 | Formula: C21H28F2N4O2S
  • H donors: 3 H acceptors: 3 LogP: 3.46 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)Nc1nc(c(s1)C(NCC)C)C)NC(=O)Cc1cc(F)cc(c1)F
  • InChi: 1S/C21H28F2N4O2S/c1-5-7-17(26-18(28)10-14-8-15(22)11-16(23)9-14)20(29)27-21-25-13(4)19(30-21)12(3)24-6-2/h8-9,11-12,17,24H,5-7,10H2,1-4H3,(H,26,28)(H,25,27,29)/t12?,17-/m0/s1
  • InChiKey: KOUSVVALQNCETE-TYJDENFWSA-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
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
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
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 cyclin dependent kinase 0.1169 0.1994 0.1711
Giardia lamblia Kinase, CMGC CDK 0.1169 0.1994 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.1169 0.1994 1
Schistosoma mansoni serine/threonine protein kinase 0.1169 0.1994 0.1711
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.5401 1 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.5401 1 1
Trypanosoma brucei cdc2-related kinase 1 0.1169 0.1994 1
Loa Loa (eye worm) hypothetical protein 0.2586 0.4674 0.4485
Plasmodium falciparum protein kinase 5 0.1169 0.1994 0.5
Brugia malayi cell division control protein 2 homolog 0.1169 0.1994 0.3815
Brugia malayi hypothetical protein 0.2586 0.4674 1
Echinococcus multilocularis cyclin dependent kinase 5 0.1169 0.1994 0.1711
Trichomonas vaginalis CMGC family protein kinase 0.1169 0.1994 0.5
Giardia lamblia Kinase, CMGC CDK 0.1169 0.1994 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.1169 0.1994 0.1711
Brugia malayi Cyclin, N-terminal domain containing protein 0.0481 0.0692 0.0808
Echinococcus granulosus cyclin dependent kinase 1 0.1169 0.1994 0.1711
Echinococcus multilocularis cyclin dependent kinase 1 0.1169 0.1994 0.1711
Brugia malayi Protein kinase domain containing protein 0.1169 0.1994 0.3815
Trichomonas vaginalis CMGC family protein kinase 0.1169 0.1994 0.5
Echinococcus multilocularis cyclin dependent kinase 0.1169 0.1994 0.1711
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.1169 0.1994 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.1169 0.1994 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1169 0.1994 0.1711
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1169 0.1994 0.1711
Trypanosoma brucei cdc2-related kinase 3 0.1169 0.1994 1
Trypanosoma cruzi cdc2-related kinase 1 0.1169 0.1994 1
Schistosoma mansoni serine/threonine protein kinase 0.1169 0.1994 0.1711
Plasmodium vivax protein kinase Crk2 0.1169 0.1994 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.1169 0.1994 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.1169 0.1994 0.1711
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.1169 0.1994 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.1169 0.1994 0.5
Loa Loa (eye worm) hypothetical protein 0.5401 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1169 0.1994 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.1169 0.1994 0.1711
Loa Loa (eye worm) hypothetical protein 0.2586 0.4674 0.4485
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.1169 0.1994 0.1711
Loa Loa (eye worm) hypothetical protein 0.1157 0.1971 0.1687
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.1169 0.1994 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.1169 0.1994 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0481 0.0692 0.0362

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 42 nM Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay ChEMBL. 17764937
IC50 (binding) = 42 nM Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay ChEMBL. 17764937
IC50 (binding) = 155 nM Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta40 production by cell free assay ChEMBL. 17764937
IC50 (binding) = 155 nM Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta40 production by cell free assay ChEMBL. 17764937

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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