Detailed information for compound 864690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.545 | Formula: C22H25N7O2S
  • H donors: 0 H acceptors: 5 LogP: 1.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2nnc(n2c2c(c1=O)scc2)CCCC(=O)N1CCN(CC1)c1ccccn1
  • InChi: 1S/C22H25N7O2S/c1-2-28-21(31)20-16(9-15-32-20)29-18(24-25-22(28)29)7-5-8-19(30)27-13-11-26(12-14-27)17-6-3-4-10-23-17/h3-4,6,9-10,15H,2,5,7-8,11-14H2,1H3
  • InChiKey: MRDJWPZPOCTFCC-UHFFFAOYSA-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 RAN, member RAS oncogene family No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative 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
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis importin-beta2 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
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit 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
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum 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
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis 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
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta-1, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta 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
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative 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 importin subunit beta 1 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
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
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
Theileria parva importin beta, 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
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, 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
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0843 1 0.5
Echinococcus multilocularis protein dispatched 1 0.0347 0.3863 0.3863
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0843 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0843 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0843 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0843 1 1
Echinococcus granulosus Protein patched homolog 1 0.0347 0.3863 0.3863
Schistosoma mansoni hypothetical protein 0.0205 0.2102 0.2102
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0395 0.4463 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0314 0.0314
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0314 0.0314
Schistosoma mansoni hypothetical protein 0.0205 0.2102 0.2102
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.417 0.417
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0843 1 0.5
Plasmodium vivax importin-beta 2, putative 0.0035 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0078 0.0078
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0395 0.4463 0.5
Schistosoma mansoni hypothetical protein 0.0372 0.417 0.417
Loa Loa (eye worm) hypothetical protein 0.0347 0.3863 0.3863
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0843 1 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0078 0.0078
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0347 0.3863 0.3863
Echinococcus multilocularis sterol regulatory element binding protein 0.0347 0.3863 0.3863
Plasmodium falciparum importin beta, putative 0.0035 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0395 0.4463 1
Schistosoma mansoni patched 1 0.0347 0.3863 0.3863
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0395 0.4463 1
Echinococcus granulosus Niemann Pick C1 protein 0.0347 0.3863 0.3863
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0347 0.3863 0.3863
Brugia malayi RNA, U transporter 1 0.0099 0.0795 0.0795
Echinococcus multilocularis snurportin 1 0.0372 0.417 0.417
Brugia malayi CHE-14 protein 0.0347 0.3863 0.3863
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0843 1 1
Echinococcus multilocularis geminin 0.0205 0.2102 0.2102
Loa Loa (eye worm) hypothetical protein 0.0041 0.0078 0.0078
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0843 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0314 0.0314
Echinococcus multilocularis protein patched 0.0347 0.3863 0.3863
Echinococcus multilocularis Niemann Pick C1 protein 0.0347 0.3863 0.3863
Echinococcus granulosus sterol regulatory element binding protein 0.0347 0.3863 0.3863
Echinococcus granulosus snurportin 1 0.0372 0.417 0.417
Echinococcus granulosus geminin 0.0205 0.2102 0.2102

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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