Detailed information for compound 170282

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]1CCC2C34[C@H]1CCC(O3)(OC4N(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-IQVJKHCNSA-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 cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.0158 0.0133
Trypanosoma brucei prolyl oligopeptidase, putative 0.0051 0.0158 0.0233
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0694 0.6878 0.6786
Echinococcus granulosus sterol regulatory element binding protein 0.0281 0.2567 0.346
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0683 0.6766 0.9837
Plasmodium falciparum alpha tubulin 2 0.0063 0.0286 0.5
Echinococcus multilocularis protein patched 0.0281 0.2567 0.346
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Brugia malayi CHE-14 protein 0.0281 0.2567 0.3732
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Loa Loa (eye worm) tubulin alpha-2 chain 0.0063 0.0286 0.0415
Plasmodium vivax tubulin alpha chain, putative 0.0063 0.0286 0.5
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Toxoplasma gondii prolyl endopeptidase 0.0128 0.096 0.4417
Trypanosoma cruzi epsilon tubulin, putative 0.0063 0.0286 0.0324
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.096 0.0694
Plasmodium vivax tubulin beta chain, putative 0.0063 0.0286 0.5
Brugia malayi Tubulin alpha-2 chain 0.0063 0.0286 0.0415
Echinococcus multilocularis Niemann Pick C1 protein 0.0281 0.2567 0.346
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Schistosoma mansoni microsomal glutathione s-transferase 0.0228 0.2005 0.177
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.082 0.5911
Trypanosoma cruzi tubulin gamma chain 0.0063 0.0286 0.0324
Plasmodium falciparum tubulin gamma chain 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
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Plasmodium vivax tubulin gamma chain, putative 0.0063 0.0286 0.5
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0683 0.6766 0.6671
Toxoplasma gondii alpha tubulin TUBA1 0.0063 0.0286 0.0814
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0683 0.6766 0.983
Brugia malayi beta-tubulin, identical 0.0063 0.0286 0.0415
Brugia malayi tubulin alpha-2 chain 0.0063 0.0286 0.0415
Loa Loa (eye worm) hypothetical protein 0.0128 0.096 0.1396
Trichomonas vaginalis tubulin alpha chain, putative 0.0063 0.0286 0.0959
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0165 0.0144
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Echinococcus multilocularis sterol regulatory element binding protein 0.0281 0.2567 0.346
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.0828 0.0822
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Trypanosoma brucei prolyl endopeptidase 0.0128 0.096 0.1419
Brugia malayi tubulin alpha chain - mouse 0.0063 0.0286 0.0415
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0281 0.2567 0.2348
Toxoplasma gondii MAPEG family protein 0.0228 0.2005 1
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 mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1111 0.1443
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.0158 0.0133
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0228 0.2005 0.2608
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0694 0.6878 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0063 0.0286 0.5
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) alpha-tubulin 0.0063 0.0286 0.0415
Brugia malayi alpha-tubulin 0.0063 0.0286 0.0415
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Entamoeba histolytica tubulin family protein 0.0063 0.0286 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.2567 0.8622
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Leishmania major gamma-tubulin 0.0063 0.0286 0.0194
Echinococcus multilocularis prolyl endopeptidase 0.0128 0.096 0.1023
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Schistosoma mansoni lipoxygenase 0.008 0.0467 0.0186
Loa Loa (eye worm) BEN-1 protein 0.0063 0.0286 0.0415
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0281 0.2567 0.3732
Trichomonas vaginalis tubulin beta chain, putative 0.0063 0.0286 0.0959
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.1111 0.1557
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei alpha tubulin 0.0063 0.0286 0.0422
Schistosoma mansoni patched 1 0.0281 0.2567 0.2348
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0683 0.6766 1
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Toxoplasma gondii beta-tubulin, putative 0.0063 0.0286 0.0814
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) tubulin beta-4 chain 0.0063 0.0286 0.0415
Trypanosoma cruzi oligopeptidase b 0.0051 0.0158 0.0133
Echinococcus granulosus prolyl endopeptidase 0.0128 0.096 0.1023
Toxoplasma gondii beta tubulin 0.0063 0.0286 0.0814
Trypanosoma brucei oligopeptidase b 0.0051 0.0158 0.0233
Brugia malayi Tubulin alpha chain 0.0063 0.0286 0.0415
Mycobacterium ulcerans hypothetical protein 0.0158 0.1279 0.1696
Trichomonas vaginalis tubulin alpha chain, putative 0.0063 0.0286 0.0959
Leishmania major mitochondrial DNA polymerase beta 0.03 0.2762 0.3941
Echinococcus multilocularis protein dispatched 1 0.0281 0.2567 0.346
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0321 0.2977 1
Loa Loa (eye worm) BEN-1 protein 0.0063 0.0286 0.0415
Plasmodium falciparum alpha tubulin 1 0.0063 0.0286 0.5
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0069 0.0101
Brugia malayi Tubulin alpha-2 chain 0.0063 0.0286 0.0415
Plasmodium falciparum tubulin beta chain 0.0063 0.0286 0.5
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0694 0.6878 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Brugia malayi Tubulin beta-1 chain 0.0063 0.0286 0.0415
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0073 0.0392 0.0162
Trypanosoma cruzi 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 prolyl endopeptidase 0.0128 0.096 0.1331
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0683 0.6766 1
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) tubulin alpha chain 0.0063 0.0286 0.0415
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Trypanosoma brucei tubulin gamma chain 0.0063 0.0286 0.0422
Loa Loa (eye worm) hypothetical protein 0.0281 0.2567 0.3732
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Entamoeba histolytica tubulin alpha-1 chain 0.0063 0.0286 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0063 0.0286 0.0415
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 0.2762 0.4082
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Loa Loa (eye worm) tubulin gamma chain 0.0063 0.0286 0.0415
Loa Loa (eye worm) tubulin beta-1 chain 0.0063 0.0286 0.0415
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 alpha tubulin 0.0063 0.0286 0.0194
Echinococcus granulosus Niemann Pick C1 protein 0.0281 0.2567 0.346
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0128 0.096 1
Brugia malayi Tubulin gamma chain 0.0063 0.0286 0.0415
Trypanosoma cruzi epsilon tubulin, putative 0.0063 0.0286 0.0324
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Toxoplasma gondii beta-1 tubulin, putative 0.0063 0.0286 0.0814
Leishmania major beta tubulin 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
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0063 0.0286 0.0814
Loa Loa (eye worm) beta-tubulin 0.0063 0.0286 0.0415
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.1279 1
Trichomonas vaginalis tubulin, putative 0.0063 0.0286 0.0959
Entamoeba histolytica tubulin alpha chain, putative 0.0063 0.0286 0.5
Toxoplasma gondii alpha-tubulin I, putative 0.0063 0.0286 0.0814
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0694 0.6878 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0683 0.6766 0.983
Leishmania major alpha tubulin 0.0063 0.0286 0.0194
Trichomonas vaginalis tubulin gamma chain, putative 0.0063 0.0286 0.0959
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0128 0.096 0.1214
Entamoeba histolytica tubulin family protein 0.0063 0.0286 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.0158 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0683 0.6766 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.2762 0.4022
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0051 0.0158 0.0233
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0128 0.096 0.0694
Trypanosoma cruzi beta tubulin, putative 0.0063 0.0286 0.0324
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.0828 0.0822
Trichomonas vaginalis tubulin epsilon chain, putative 0.0063 0.0286 0.0959
Trypanosoma brucei epsilon tubulin 0.0063 0.0286 0.0422
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.1111 0.1642
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0683 0.6766 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.2762 0.4022
Echinococcus granulosus nuclear factor of activated T cells 5 0.0073 0.0392 0.0162
Plasmodium vivax tubulin epsilon chain, putative 0.0063 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0683 0.6766 0.9837
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Entamoeba histolytica tubulin gamma chain 0.0063 0.0286 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.0228 0.2005 0.2608
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.2977 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0694 0.6878 1
Plasmodium vivax tubulin alpha chain, putative 0.0063 0.0286 0.5
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Brugia malayi prolyl oligopeptidase family protein 0.0128 0.096 0.1396
Loa Loa (eye worm) tubulin alpha chain 0.0063 0.0286 0.0415
Leishmania major epsilon tubulin, putative 0.0063 0.0286 0.0194
Trypanosoma cruzi oligopeptidase b 0.0051 0.0158 0.0133
Schistosoma mansoni lipoxygenase 0.0115 0.0828 0.0558
Trypanosoma brucei beta tubulin 0.0063 0.0286 0.0422
Loa Loa (eye worm) hypothetical protein 0.0063 0.0286 0.0415
Loa Loa (eye worm) tubulin beta chain 0.0063 0.0286 0.0415
Leishmania major beta tubulin 0.0063 0.0286 0.0194
Echinococcus granulosus Protein patched homolog 1 0.0281 0.2567 0.346
Trypanosoma cruzi alpha tubulin, putative 0.0063 0.0286 0.0324

Activities

Activity type Activity value Assay description Source Reference
Log RA (functional) = -4 Antimalarial activity of the compound was determined against chloroquine-resistant, mefloquine-sensitive Plasmodium falciparum W-2 clone ChEMBL. 11784134

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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