Detailed information for compound 1140196

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.837 | Formula: C37H55NO4
  • H donors: 2 H acceptors: 2 LogP: 8.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CNC1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@H]1CC[C@@H]2[C@@]1(O)C[C@H](OC1=O)C=C(C)C)C)C
  • InChi: 1S/C37H55NO4/c1-23(2)20-26-21-37(40,33(39)42-26)29-14-13-28-27(29)12-15-31-35(28,5)18-16-30-34(3,4)32(17-19-36(30,31)6)38-22-24-8-10-25(41-7)11-9-24/h8-11,20,26-32,38,40H,12-19,21-22H2,1-7H3/t26-,27+,28-,29+,30+,31+,32?,35+,36+,37+/m1/s1
  • InChiKey: TYQGIEGOUOPXDM-LEMBSSAUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) jmjC domain-containing protein 0.0009 0.0048 0.0048
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.7837 1
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.3428 0.3695
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0898 0.2088
Loa Loa (eye worm) RNA binding protein 0.0063 0.4911 0.4911
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0898 0.1105
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.1834 0.4388
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0011 0.0196 0.025
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0898 0.5
Brugia malayi PHD-finger family protein 0.0029 0.1834 0.1795
Schistosoma mansoni cpg binding protein 0.0029 0.1795 0.227
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.3428 0.3695
Loa Loa (eye worm) hypothetical protein 0.0011 0.0206 0.0206
Brugia malayi PHD-finger family protein 0.0011 0.0206 0.016
Loa Loa (eye worm) hypothetical protein 0.0029 0.1834 0.1834
Echinococcus granulosus tar DNA binding protein 0.0063 0.4911 0.6266
Schistosoma mansoni kinase 0.0048 0.354 0.4538
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.1795 0.1795
Schistosoma mansoni hypothetical protein 0.0029 0.1834 0.2321
Onchocerca volvulus Alhambra homolog 0.0029 0.1834 0.0066
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0009 0.0048 0.0061
Schistosoma mansoni ap endonuclease 0.0019 0.0898 0.1105
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4911 0.6318
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.2538 0.3238
Loa Loa (eye worm) jmjC domain-containing protein 0.0009 0.0048 0.0048
Loa Loa (eye worm) jmjC domain-containing protein 0.0009 0.0048 0.0048
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.1834 0.234
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0898 0.4759
Echinococcus granulosus JmjC domain containing protein 4 0.0009 0.0048 0.0061
Echinococcus granulosus lysine specific demethylase 6a 0.0009 0.0048 0.0061
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0058 0.0014
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.4644 0.4644
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4911 0.6318
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.7744 1
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0011 0.0217 0.0947
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0898 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0048 0.0048
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0898 0.1146
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0058 0.0014
Giardia lamblia Kinase, PLK 0.0095 0.7744 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.2389 0.3049
Brugia malayi TAR-binding protein 0.0063 0.4911 0.4886
Schistosoma mansoni cpg binding protein 0.0031 0.1943 0.2463
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.2538 0.3235
Brugia malayi AF-10 protein 0.001 0.0058 0.0011
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.4709 0.6056
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0898 0.1105
Echinococcus granulosus phd:f box containing protein 0.0009 0.0048 0.0061
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0017 0.0704 0.0853
Echinococcus multilocularis tar DNA binding protein 0.0063 0.4911 0.6266
Echinococcus multilocularis phd:f box containing protein 0.0009 0.0048 0.0061
Loa Loa (eye worm) MH2 domain-containing protein 0.012 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.1834 0.234
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.7744 0.7734
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.2538 0.3235
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0898 0.1146
Brugia malayi Bromodomain containing protein 0.0029 0.1834 0.1795
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0898 0.4759
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.7744 1
Echinococcus multilocularis cpg binding protein 0.0031 0.1943 0.2479
Brugia malayi jmjC domain containing protein 0.0037 0.2538 0.2502
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.7744 1
Schistosoma mansoni jumonji domain containing protein 0.0076 0.6061 0.7813
Schistosoma mansoni cpg binding protein 0.0031 0.1943 0.2463
Plasmodium falciparum phd finger protein, putative 0.0029 0.1834 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.7744 0.7744
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.0058 0.0026
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.7744 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4911 0.6318
Trypanosoma brucei polo-like protein kinase 0.0095 0.7744 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0898 0.1105
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0898 0.0898
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4911 0.6318
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.1834 0.1834
Schistosoma mansoni ap endonuclease 0.0019 0.0898 0.1105
Echinococcus multilocularis jumonji domain containing 1A 0.0009 0.0048 0.0061
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0011 0.0196 0.025
Echinococcus granulosus jumonji domain containing protein 0.0041 0.2868 0.3659
Plasmodium vivax hypothetical protein, conserved 0.0011 0.0217 0.0947
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.7744 0.9882
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.2538 0.2538
Giardia lamblia PHD finger protein 15 0.0029 0.1834 0.1368
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0898 0.5
Echinococcus granulosus peregrin 0.0029 0.1834 0.234
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0898 0.1105
Loa Loa (eye worm) TAR-binding protein 0.0063 0.4911 0.4911
Loa Loa (eye worm) hypothetical protein 0.0009 0.0048 0.0048
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.2868 0.3659
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Brugia malayi RNA binding protein 0.0063 0.4911 0.4886
Loa Loa (eye worm) hypothetical protein 0.005 0.3719 0.3719
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.4911 0.4911
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.7744 1
Brugia malayi jmjC domain containing protein 0.0096 0.7837 0.7827
Echinococcus multilocularis lysine specific demethylase 6a 0.0009 0.0048 0.0061
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0898 0.0854
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4911 0.6318
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Echinococcus multilocularis peregrin 0.0029 0.1834 0.234
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.4911 0.4886
Echinococcus granulosus cpg binding protein 0.0031 0.1943 0.2479
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.0058 0.0026
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.1834 0.2321
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0852 0.0808
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.1834 0.4388
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.7837 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.1834 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.1795 0.1756
Echinococcus granulosus jumonji domain containing 1A 0.0009 0.0048 0.0061
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0898 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.7744 1
Schistosoma mansoni hypothetical protein 0.001 0.0058 0.0014
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.412 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.7744 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.7744 0.9882

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 24 % Inhibition of PTP1B at 20 uM by pNPP hydrolase assay ChEMBL. 20472439

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

1 literature reference was collected for this gene.

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