Detailed information for compound 1571258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.608 | Formula: C27H30FN3O4S
  • H donors: 2 H acceptors: 3 LogP: 4.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C)F
  • InChi: 1S/C27H30FN3O4S/c1-19-17-24(13-14-25(19)28)36(33,34)30-22-9-5-21(6-10-22)27(32)29-18-26(31-15-3-4-16-31)20-7-11-23(35-2)12-8-20/h5-14,17,26,30H,3-4,15-16,18H2,1-2H3,(H,29,32)
  • InChiKey: IPLYZFWUNYFCAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense DNA polymerase eta, putative 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
Leishmania infantum 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
Toxoplasma gondii ImpB/MucB/SamB family protein 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
Echinococcus granulosus dna polymerase eta 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
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni DNA polymerase eta 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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative 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
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related 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
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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative 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
Leishmania mexicana 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
Trypanosoma congolense 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
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.003 0.2768 0.2319
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1035 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8794 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1035 0.5
Leishmania major DNA polymerase eta, putative 0.0054 0.851 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.851 0.851
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.2768 0.2319
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1035 0.1176
Leishmania major DNA polymerase eta, putative 0.0038 0.4604 0.4775
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5371 0.5371
Loa Loa (eye worm) hypothetical protein 0.003 0.2768 0.2768
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1035 0.1176
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.2768 0.2319
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8794 1
Schistosoma mansoni hypothetical protein 0.0041 0.5371 0.6108
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8794 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.851 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.2768 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1035 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1035 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8794 0.8794
Echinococcus granulosus dna polymerase kappa 0.0023 0.1035 0.1176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1035 0.1035
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1035 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.5371 0.5371
Giardia lamblia DINP protein human, muc B family 0.0023 0.1035 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.851 0.851
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.2768 0.5
Schistosoma mansoni DNA polymerase eta 0.0054 0.851 0.9676
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1035 0.1176
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1035 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8794 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.851 0.9676
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.2768 0.2319
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1035 0.1176
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.851 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1035 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8794 0.8794
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1035 0.1035
Brugia malayi hypothetical protein 0.003 0.2768 0.2768
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.4604 1
Echinococcus granulosus dna polymerase eta 0.0054 0.851 0.9676
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.4604 0.4775
Brugia malayi hypothetical protein 0.002 0.0147 0.0147
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1035 0.1176
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.2768 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.