Detailed information for compound 1552430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.513 | Formula: C17H23N3O3S2
  • H donors: 2 H acceptors: 2 LogP: 3.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSC(=S)N1CCCC1)NNC(=O)COc1cc(C)ccc1C
  • InChi: 1S/C17H23N3O3S2/c1-12-5-6-13(2)14(9-12)23-10-15(21)18-19-16(22)11-25-17(24)20-7-3-4-8-20/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,21)(H,19,22)
  • InChiKey: RACAPTNMOQNFSG-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.338 0.338
Leishmania major DNA polymerase eta, putative 0.0038 0.2097 0.4775
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.338 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1004 0.1004
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1004 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.338 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1004 0.2969
Giardia lamblia DINP protein human, muc B family 0.0023 0.1004 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.3293 1
Leishmania major DNA polymerase eta, putative 0.0054 0.3293 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.1004 0.2969
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.338 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1004 0.2969
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1004 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1004 0.2969
Loa Loa (eye worm) hypothetical protein 0.0054 0.3293 0.3293
Trypanosoma brucei unspecified product 0.0023 0.1004 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.2097 0.4775
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.3293 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.338 0.338
Echinococcus granulosus dna polymerase eta 0.0054 0.3293 0.9742
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1004 0.2969
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1004 0.1004
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1004 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1004 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.3293 0.3293
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1004 0.5
Schistosoma mansoni DNA polymerase eta 0.0054 0.3293 0.9742
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.2097 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1004 0.2969
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1004 0.1904
Echinococcus multilocularis dna polymerase eta 0.0054 0.3293 0.9742
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.338 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 0.1904
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1004 0.1904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 7.0795 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
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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