Detailed information for compound 1292596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.521 | Formula: C21H26N4O4S
  • H donors: 2 H acceptors: 4 LogP: 2.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)C
  • InChi: 1S/C21H26N4O4S/c1-3-16-7-9-17(10-8-16)20(26)22-23-21(27)18-5-4-6-19(15-18)30(28,29)25-13-11-24(2)12-14-25/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)(H,23,27)
  • InChiKey: IWTLQOGGTQLSQU-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 snurportin 1 No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0028 0.0509 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3712 0.3712
Schistosoma mansoni importin beta-1 0.0035 0.0691 0.0691
Brugia malayi MH2 domain containing protein 0.0144 0.3712 1
Leishmania major importin beta-1 subunit, putative 0.0028 0.0509 0.5
Echinococcus granulosus importin subunit beta 1 0.0035 0.0691 0.0691
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0509 0.5
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0691 0.0691
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0509 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3712 0.3712
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0691 0.5
Brugia malayi RNA, U transporter 1 0.0099 0.2465 0.6639
Plasmodium vivax importin-beta 2, putative 0.0035 0.0691 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0691 0.0691
Brugia malayi Importin beta-1 subunit 0.0035 0.0691 0.1861
Plasmodium falciparum importin beta, putative 0.0035 0.0691 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0509 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0509 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0691 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0691 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.2944 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 31.6228 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
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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