Detailed information for compound 938568

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.459 | Formula: C21H28N2O3
  • H donors: 0 H acceptors: 2 LogP: 2.81 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](O3)(O[C@H]4N(C(=O)[C@@H]2C)Cc1ccccn1)C
  • InChi: 1S/C21H28N2O3/c1-13-7-8-17-14(2)18(24)23(12-15-6-4-5-11-22-15)19-21(17)16(13)9-10-20(3,25-19)26-21/h4-6,11,13-14,16-17,19H,7-10,12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-/m1/s1
  • InChiKey: KHRSDHBNJFBBLC-ZYWYLMGOSA-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
Trypanosoma brucei oligopeptidase b 0.0051 0.0158 0.0233
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0683 0.6766 1
Loa Loa (eye worm) tubulin gamma chain 0.0063 0.0286 0.0415
Loa Loa (eye worm) hypothetical protein 0.0281 0.2567 0.3732
Toxoplasma gondii beta tubulin 0.0063 0.0286 0.0814
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Toxoplasma gondii prolyl endopeptidase 0.0128 0.096 0.4417
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0228 0.2005 0.2608
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major mitochondrial DNA polymerase beta 0.03 0.2762 0.3941
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0165 0.0144
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0694 0.6878 1
Plasmodium falciparum tubulin gamma chain 0.0063 0.0286 0.5
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0069 0.0101
Plasmodium falciparum alpha tubulin 1 0.0063 0.0286 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0128 0.096 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0683 0.6766 0.983
Entamoeba histolytica tubulin gamma chain 0.0063 0.0286 0.5
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Toxoplasma gondii alpha tubulin TUBA1 0.0063 0.0286 0.0814
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0051 0.0158 0.0233
Brugia malayi prolyl oligopeptidase family protein 0.0128 0.096 0.1396
Trypanosoma cruzi tubulin gamma chain 0.0063 0.0286 0.0324
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) BEN-1 protein 0.0063 0.0286 0.0415
Schistosoma mansoni patched 1 0.0281 0.2567 0.2348
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 0.2762 0.4082
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Trypanosoma cruzi beta tubulin, putative 0.0063 0.0286 0.0324
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0683 0.6766 0.9837
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Loa Loa (eye worm) hypothetical protein 0.0683 0.6766 0.9837
Plasmodium vivax tubulin epsilon chain, putative 0.0063 0.0286 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Echinococcus granulosus nuclear factor of activated T cells 5 0.0073 0.0392 0.0162
Echinococcus multilocularis prolyl endopeptidase 0.0128 0.096 0.1023
Brugia malayi tubulin alpha-2 chain 0.0063 0.0286 0.0415
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0281 0.2567 0.2348
Toxoplasma gondii beta-1 tubulin, putative 0.0063 0.0286 0.0814
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0694 0.6878 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.2762 0.4022
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0683 0.6766 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Plasmodium falciparum alpha tubulin 2 0.0063 0.0286 0.5
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) alpha-tubulin 0.0063 0.0286 0.0415
Loa Loa (eye worm) tubulin beta chain 0.0063 0.0286 0.0415
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0321 0.2977 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.096 0.0694
Loa Loa (eye worm) tubulin beta-1 chain 0.0063 0.0286 0.0415
Mycobacterium ulcerans hypothetical protein 0.0158 0.1279 0.1696
Loa Loa (eye worm) hypothetical protein 0.0128 0.096 0.1396
Schistosoma mansoni lipoxygenase 0.008 0.0467 0.0186
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.1111 0.1642
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Leishmania major epsilon tubulin, putative 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.2567 0.8622
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trypanosoma cruzi alpha tubulin, putative 0.0063 0.0286 0.0324
Entamoeba histolytica tubulin family protein 0.0063 0.0286 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0063 0.0286 0.0415
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.0828 0.0822
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Toxoplasma gondii beta-tubulin, putative 0.0063 0.0286 0.0814
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0683 0.6766 1
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma cruzi oligopeptidase b 0.0051 0.0158 0.0133
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Trypanosoma cruzi prolyl endopeptidase 0.0128 0.096 0.1331
Toxoplasma gondii alpha-tubulin I, putative 0.0063 0.0286 0.0814
Plasmodium falciparum tubulin epsilon chain, putative 0.0063 0.0286 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.0158 0.0133
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1111 0.1557
Schistosoma mansoni microsomal glutathione s-transferase 0.0228 0.2005 0.177
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0694 0.6878 1
Echinococcus granulosus sterol regulatory element binding protein 0.0281 0.2567 0.346
Trichomonas vaginalis tubulin, putative 0.0063 0.0286 0.0959
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.0158 0.0133
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.082 0.5911
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0694 0.6878 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0281 0.2567 0.346
Brugia malayi Tubulin alpha-2 chain 0.0063 0.0286 0.0415
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Brugia malayi alpha-tubulin 0.0063 0.0286 0.0415
Echinococcus granulosus prolyl endopeptidase 0.0128 0.096 0.1023
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Brugia malayi Tubulin gamma chain 0.0063 0.0286 0.0415
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.1279 1
Plasmodium vivax tubulin gamma chain, putative 0.0063 0.0286 0.5
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0063 0.0286 0.0814
Brugia malayi CHE-14 protein 0.0281 0.2567 0.3732
Echinococcus multilocularis protein patched 0.0281 0.2567 0.346
Loa Loa (eye worm) tubulin beta-2A chain 0.0063 0.0286 0.0415
Brugia malayi beta-tubulin, identical 0.0063 0.0286 0.0415
Plasmodium vivax tubulin alpha chain, putative 0.0063 0.0286 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Entamoeba histolytica tubulin alpha chain, putative 0.0063 0.0286 0.5
Loa Loa (eye worm) BEN-1 protein 0.0063 0.0286 0.0415
Trypanosoma brucei prolyl endopeptidase 0.0128 0.096 0.1419
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0073 0.0392 0.0162
Brugia malayi Tubulin alpha-2 chain 0.0063 0.0286 0.0415
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Entamoeba histolytica tubulin alpha-1 chain 0.0063 0.0286 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0128 0.096 0.1214
Loa Loa (eye worm) alpha-tubulin 0.0063 0.0286 0.0415
Plasmodium falciparum tubulin beta chain 0.0063 0.0286 0.5
Entamoeba histolytica tubulin family protein 0.0063 0.0286 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0683 0.6766 1
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.2762 0.4022
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) tubulin alpha chain 0.0063 0.0286 0.0415
Loa Loa (eye worm) hypothetical protein 0.0063 0.0286 0.0415
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0281 0.2567 0.3732
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.0828 0.0822
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Schistosoma mansoni lipoxygenase 0.0115 0.0828 0.0558
Trypanosoma cruzi epsilon tubulin, putative 0.0063 0.0286 0.0324
Toxoplasma gondii MAPEG family protein 0.0228 0.2005 1
Loa Loa (eye worm) beta-tubulin 0.0063 0.0286 0.0415
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1111 0.1443
Trichomonas vaginalis tubulin alpha chain, putative 0.0063 0.0286 0.0959
Brugia malayi Tubulin alpha chain 0.0063 0.0286 0.0415
Brugia malayi Tubulin beta-1 chain 0.0063 0.0286 0.0415
Trypanosoma cruzi epsilon tubulin, putative 0.0063 0.0286 0.0324
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0683 0.6766 0.6671
Leishmania major gamma-tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0683 0.6766 0.983
Echinococcus granulosus Niemann Pick C1 protein 0.0281 0.2567 0.346
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Trypanosoma cruzi oligopeptidase b 0.0051 0.0158 0.0133
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei prolyl oligopeptidase, putative 0.0051 0.0158 0.0233
Plasmodium vivax tubulin alpha chain, putative 0.0063 0.0286 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.0158 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0281 0.2567 0.346
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0063 0.0286 0.0959
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei tubulin gamma chain 0.0063 0.0286 0.0422
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.096 0.0694
Brugia malayi tubulin alpha chain - mouse 0.0063 0.0286 0.0415
Loa Loa (eye worm) tubulin alpha-2 chain 0.0063 0.0286 0.0415
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Echinococcus granulosus microsomal glutathione S transferase 3 0.0228 0.2005 0.2608
Echinococcus granulosus Protein patched homolog 1 0.0281 0.2567 0.346
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0694 0.6878 0.6786
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0683 0.6766 1
Plasmodium vivax tubulin beta chain, putative 0.0063 0.0286 0.5
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Loa Loa (eye worm) tubulin alpha chain 0.0063 0.0286 0.0415
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Echinococcus multilocularis protein dispatched 1 0.0281 0.2567 0.346
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trichomonas vaginalis tubulin alpha chain, putative 0.0063 0.0286 0.0959

Activities

No activities found for this compound.

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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