Detailed information for compound 156349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.533 | Formula: C25H23N3O3S
  • H donors: 2 H acceptors: 4 LogP: 4.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](c1ccccc1)NC(=O)c1ccccc1NS(=O)(=O)c1cccc2c1ccnc2
  • InChi: 1S/C25H23N3O3S/c1-2-22(18-9-4-3-5-10-18)27-25(29)21-12-6-7-13-23(21)28-32(30,31)24-14-8-11-19-17-26-16-15-20(19)24/h3-17,22,28H,2H2,1H3,(H,27,29)/t22-/m0/s1
  • InChiKey: RAPXTZMERLOQAH-QFIPXVFZSA-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 potassium voltage-gated channel, shaker-related subfamily, member 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni gamma-secretase subunit aph-1 1.1218 1 1
Loa Loa (eye worm) hypothetical protein 0.149 0.1251 0.1247
Loa Loa (eye worm) hypothetical protein 0.1977 0.1689 0.1685
Echinococcus multilocularis microtubule associated protein 2 0.0787 0.0618 0.0618
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4963 0.4375 1
Echinococcus granulosus Nicastrin 0.1977 0.1689 0.1685
Loa Loa (eye worm) cytochrome P450 family protein 0.0125 0.0023 0.0019
Brugia malayi hypothetical protein 0.1977 0.1689 0.1685
Echinococcus multilocularis Nicastrin 0.1977 0.1689 0.1689
Echinococcus granulosus presenilin enhancer 2 0.3807 0.3335 0.3332
Schistosoma mansoni hypothetical protein 0.1977 0.1689 0.1685
Loa Loa (eye worm) gamma-secretase subunit aph-1 1.1218 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.4371 0.3842 0.8776
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4963 0.4375 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.0004 0.0004
Echinococcus granulosus gamma secretase subunit aph 1 1.1218 1 1
Brugia malayi hypothetical protein 0.1738 0.1474 0.1471
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.4963 0.4375 1
Echinococcus granulosus microtubule associated protein 2 0.0787 0.0618 0.0615
Brugia malayi Presenilin-like protein At2g29900 0.1738 0.1474 0.1471
Brugia malayi Amyloid A4 extracellular domain containing protein 0.7049 0.6251 0.6249
Echinococcus multilocularis nicalin 0.0726 0.0564 0.0564
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.1145 0.0941 0.211
Toxoplasma gondii hypothetical protein 0.1738 0.1474 1
Brugia malayi Presenilin spe-4 0.1738 0.1474 0.1471
Loa Loa (eye worm) hypothetical protein 0.5555 0.4907 0.4905
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0125 0.0023 0.5
Echinococcus granulosus nicalin 0.0726 0.0564 0.056
Loa Loa (eye worm) cytochrome P450 family protein 0.0125 0.0023 0.0019
Trypanosoma brucei Nicastrin, putative 0.0726 0.0564 0.1244
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4963 0.4375 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.4963 0.4375 1
Trypanosoma cruzi Aph-1 protein, putative 0.4371 0.3842 0.8776
Brugia malayi Cytochrome P450 family protein 0.0125 0.0023 0.0019
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.4963 0.4375 1
Leishmania major hypothetical protein, conserved 0.1145 0.0941 0.211
Loa Loa (eye worm) hypothetical protein 0.2984 0.2595 0.2592
Schistosoma mansoni microtubule-associated protein tau 0.0787 0.0618 0.0615
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.4963 0.4375 0.4373
Trypanosoma brucei Aph-1 protein, putative 0.4371 0.3842 0.8776
Loa Loa (eye worm) CYP4Cod1 0.0125 0.0023 0.0019
Brugia malayi Cytochrome P450 family protein 0.0125 0.0023 0.0019
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.257 0.2223 0.222
Entamoeba histolytica presenilin 1 peptidase, putative 0.4963 0.4375 1
Trypanosoma cruzi Nicastrin, putative 0.0726 0.0564 0.1244
Brugia malayi Presenilin spe-4 0.1738 0.1474 0.1471
Echinococcus multilocularis Nicastrin 0.1977 0.1689 0.1689
Echinococcus multilocularis presenilin enhancer 2 0.3807 0.3335 0.3335
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.3807 0.3335 0.3332
Echinococcus multilocularis gamma secretase subunit aph 1 1.1218 1 1
Echinococcus granulosus presenilin 0.4963 0.4375 0.4373
Brugia malayi Presenilin spe-4 0.1738 0.1474 0.1471
Brugia malayi hypothetical protein 0.1738 0.1474 0.1471
Loa Loa (eye worm) presenilin spe-4 0.1738 0.1474 0.1471
Echinococcus multilocularis presenilin 0.4963 0.4375 0.4375
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.4963 0.4375 1
Brugia malayi gamma-secretase subunit pen-2 0.3807 0.3335 0.3332
Brugia malayi Presenilin family protein 0.4963 0.4375 0.4373
Brugia malayi hypothetical protein 0.1738 0.1474 0.1471
Brugia malayi hypothetical protein 0.1977 0.1689 0.1685
Trypanosoma cruzi Nicastrin, putative 0.0726 0.0564 0.1244

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 uM Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes ChEMBL. 15125940
IC50 (binding) = 9 uM Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes ChEMBL. 15125940

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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