Detailed information for compound 1434196

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.687 | Formula: C32H44O8
  • H donors: 0 H acceptors: 3 LogP: 5.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC1CC2C(C)(C)C(OC(=O)C)CC([C@]2(C2[C@]1(C)[C@]13O[C@@H]1CC([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C
  • InChi: 1S/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3/t21?,22?,23?,24?,25?,26?,27-,29+,30+,31+,32+/m1/s1
  • InChiKey: NZLGSHIHKTYCHX-FLEHIZEASA-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.3087 1
Loa Loa (eye worm) glutamate receptor 0.0106 0.7909 0.7838
Loa Loa (eye worm) hypothetical protein 0.0038 0.2059 0.1791
Mycobacterium ulcerans DNA polymerase IV 0.005 0.3087 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.1028 0.2481
Echinococcus multilocularis dna polymerase eta 0.0017 0.0349 0.0022
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.1028 1
Leishmania major DNA polymerase kappa, putative 0.0025 0.1028 1
Loa Loa (eye worm) glutamate receptor 0.0042 0.2418 0.2162
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Loa Loa (eye worm) hypothetical protein 0.0131 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0106 0.7909 1
Echinococcus granulosus dna polymerase eta 0.0017 0.0349 0.0022
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.2059 0.6246
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.0349 0.0029
Brugia malayi Receptor family ligand binding region containing protein 0.0027 0.1178 0.1122
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0017 0.0349 0.0025
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.3087 1
Schistosoma mansoni metabotropic glutamate receptor 0.0089 0.644 0.6929
Echinococcus granulosus dna polymerase kappa 0.005 0.3087 0.2854
Brugia malayi metabotropic glutamate receptor type 2 0.0052 0.3269 0.3881
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.3087 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0349 0.0022
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.3087 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0089 0.644 0.6319
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0027 0.1178 0.088
Entamoeba histolytica deoxycytidyl transferase, putative 0.0017 0.0349 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0017 0.0349 0.0022
Trypanosoma brucei unspecified product 0.0042 0.2408 0.7519
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0565 0.0792
Loa Loa (eye worm) hypothetical protein 0.0027 0.1178 0.088
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0089 0.644 0.6319
Giardia lamblia DINP protein human, muc B family 0.0025 0.1028 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.005 0.3087 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.1028 1
Echinococcus multilocularis dna polymerase kappa 0.005 0.3087 0.2854
Schistosoma mansoni metabotropic glutamate receptor 0.0052 0.3269 0.3335
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0121 0.9149 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.3087 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0565 0.0792
Schistosoma mansoni terminal deoxycytidyl transferase 0.0017 0.0349 0.0025
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0017 0.0349 0.0022
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.0349 0.0029
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.2059 0.6246
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.2408 0.7519
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.3087 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 0.3087 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0027 0.1178 0.088
Mycobacterium ulcerans DNA polymerase IV 0.005 0.3087 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0565 0.0792
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0017 0.0349 0.0022
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0013 0 0.5
Schistosoma mansoni DNA polymerase eta 0.0017 0.0349 0.0025
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0017 0.0327 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0096 0.7058 0.8878
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0131 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.3087 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0017 0.0327 0.5
Brugia malayi polk-prov protein 0.0038 0.2059 0.2285

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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