Detailed information for compound 417535

Basic information

Technical information
  • TDR Targets ID: 417535
  • Name: 1-[(3R,3aR)-8-hydroxy-3-(4-hydroxyphenyl)-3,3 a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
  • MW: 322.358 | Formula: C19H18N2O3
  • H donors: 2 H acceptors: 3 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)[C@@H]1N(N=C2[C@@H]1CCc1c2cc(cc1)O)C(=O)C
  • InChi: 1S/C19H18N2O3/c1-11(22)21-19(13-3-6-14(23)7-4-13)16-9-5-12-2-8-15(24)10-17(12)18(16)20-21/h2-4,6-8,10,16,19,23-24H,5,9H2,1H3/t16-,19-/m0/s1
  • InChiKey: ULUWWJRJPKPIKC-LPHOPBHVSA-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
Schistosoma mansoni protein kinase 0.037 0.2633 0.0765
Trichomonas vaginalis CMGC family protein kinase 0.0333 0.2022 0.3979
Trichomonas vaginalis AGC family protein kinase 0.037 0.2633 0.518
Trichomonas vaginalis cyclins, putative 0.0372 0.2675 0.5263
Trypanosoma cruzi cyclin, putative 0.0372 0.2675 0.2132
Loa Loa (eye worm) hypothetical protein 0.0372 0.2675 0.2016
Trichomonas vaginalis CMGC family protein kinase 0.0517 0.5083 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0372 0.2675 0.2132
Plasmodium falciparum serine/threonine protein kinase, putative 0.037 0.2633 0.1994
Loa Loa (eye worm) AUR protein kinase 0.037 0.2633 0.197
Echinococcus granulosus aurora kinase A 0.037 0.2633 0.0765
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.037 0.2633 0.1994
Entamoeba histolytica protein kinase domain containing protein 0.037 0.2633 0.1994
Echinococcus multilocularis protein kinase shaggy 0.0517 0.5083 0.3836
Trichomonas vaginalis cyclin B, putative 0.0372 0.2675 0.5263
Plasmodium vivax serine/threonine protein kinase 6, putative 0.037 0.2633 0.1994
Entamoeba histolytica protein kinase, putative 0.0517 0.5083 1
Brugia malayi cell division control protein 2 homolog 0.0333 0.2022 0.1305
Schistosoma mansoni serine/threonine protein kinase 0.037 0.2633 0.0765
Trypanosoma brucei protein kinase, putative 0.0517 0.5083 1
Onchocerca volvulus 0.0517 0.5083 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0372 0.2675 0.2016
Loa Loa (eye worm) AUR protein kinase 0.037 0.2633 0.197
Echinococcus granulosus serine:threonine protein kinase 12 B 0.037 0.2633 0.0765
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.037 0.2633 0.1994
Echinococcus multilocularis aurora kinase A 0.037 0.2633 0.0765
Schistosoma mansoni cyclin B 0.0372 0.2675 0.0818
Trichomonas vaginalis cyclin B, putative 0.0372 0.2675 0.5263
Loa Loa (eye worm) hypothetical protein 0.0322 0.1833 0.1099
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.037 0.2633 0.0765
Echinococcus multilocularis cyclin B 0.0372 0.2675 0.0818
Toxoplasma gondii aurora kinase 0.037 0.2633 0.1994
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0517 0.5083 0.3836
Entamoeba histolytica protein kinase , putative 0.037 0.2633 0.1994
Echinococcus granulosus cyclin B 0.0372 0.2675 0.0818
Trichomonas vaginalis cyclins, putative 0.0372 0.2675 0.5263
Entamoeba histolytica cyclin, putative 0.0372 0.2675 0.2132
Trichomonas vaginalis cyclin B, putative 0.0372 0.2675 0.5263
Giardia lamblia Kinase, CMGC GSK 0.0517 0.5083 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0333 0.2022 0.1305
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0333 0.2022 0.1305
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0517 0.5083 1
Echinococcus granulosus protein kinase shaggy 0.0517 0.5083 0.3836
Brugia malayi serine/threonine protein kinase 6 0.037 0.2633 0.197
Loa Loa (eye worm) hypothetical protein 0.0372 0.2675 0.2016
Leishmania major cyclin 0.0372 0.2675 0.2132
Entamoeba histolytica protein kinase domain containing protein 0.0517 0.5083 1
Trypanosoma cruzi cyclin, putative 0.0372 0.2675 0.2132
Entamoeba histolytica protein kinase domain containing protein 0.0517 0.5083 1
Trichomonas vaginalis CMGC family protein kinase 0.0333 0.2022 0.3979
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0517 0.5083 0.3836
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0517 0.5083 0.464
Plasmodium vivax glycogen synthase kinase 3, putative 0.0517 0.5083 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0517 0.5083 1
Trypanosoma brucei mitotic cyclin 6 0.0372 0.2675 0.2132
Trichomonas vaginalis cyclin A, putative 0.0372 0.2675 0.5263
Brugia malayi serine/threonine-protein kinase 6 0.037 0.2633 0.197
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0547 0.5586 0.4467
Loa Loa (eye worm) cyclin domain-containing protein 0.0811 1 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0811 1 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0547 0.5586 0.4467
Loa Loa (eye worm) hypothetical protein 0.0547 0.5586 0.5189
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0517 0.5083 0.464
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0811 1 1
Brugia malayi serine/threonine kinase 12 0.037 0.2633 0.197
Trichomonas vaginalis AGC family protein kinase 0.037 0.2633 0.518
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.037 0.2633 0.1994
Schistosoma mansoni cyclin B3 0.0811 1 1
Trypanosoma cruzi aurora B kinase, putative 0.037 0.2633 0.1994
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0517 0.5083 1
Trichomonas vaginalis cyclin B, putative 0.0372 0.2675 0.5263
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0517 0.5083 0.3836
Trichomonas vaginalis cyclins, putative 0.0372 0.2675 0.5263
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0547 0.5586 0.4467
Trichomonas vaginalis AGC family protein kinase 0.037 0.2633 0.518
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0372 0.2675 0.2132
Plasmodium falciparum glycogen synthase kinase 3 0.0517 0.5083 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0333 0.2022 0.1305
Trichomonas vaginalis CMGC family protein kinase 0.0517 0.5083 1
Entamoeba histolytica protein kinase, putative 0.037 0.2633 0.1994
Loa Loa (eye worm) AUR protein kinase 0.037 0.2633 0.197
Brugia malayi intracellular kinase 0.0517 0.5083 0.464
Trypanosoma cruzi cyclin 6, putative 0.0372 0.2675 0.2132
Trichomonas vaginalis AGC family protein kinase 0.037 0.2633 0.518
Trichomonas vaginalis CMGC family protein kinase 0.0333 0.2022 0.3979
Entamoeba histolytica protein kinase, putative 0.037 0.2633 0.1994
Brugia malayi Cyclin, N-terminal domain containing protein 0.0372 0.2675 0.2016
Trypanosoma brucei aurora B kinase 0.037 0.2633 0.1994
Giardia lamblia Kinase, CMGC GSK 0.0517 0.5083 1
Trichomonas vaginalis cyclins, putative 0.0372 0.2675 0.5263
Brugia malayi Protein kinase domain containing protein 0.0333 0.2022 0.1305
Giardia lamblia Aurora kinase 0.037 0.2633 0.1994
Trypanosoma cruzi CYC2-like cyclin, putative 0.0372 0.2675 0.2132
Leishmania major protein kinase, putative 0.037 0.2633 0.1994

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Inhibition of TNF alpha-induced necroptosis in FADD-deficient variant human Jurkat T cells assessed as cell viability after 24 hrs ChEMBL. 17361994
EC50 (functional) > 100 uM Inhibition of TNF alpha-induced necroptosis in FADD-deficient variant human Jurkat T cells assessed as cell viability after 24 hrs ChEMBL. 17361994

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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