Detailed information for compound 374384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.618 | Formula: C27H41NO5
  • H donors: 1 H acceptors: 3 LogP: 5.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CNC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
  • InChi: 1S/C27H41NO5/c1-16(25(31)28-15-24(30)32-5)21-8-9-22-20-7-6-18-14-19(33-17(2)29)10-12-26(18,3)23(20)11-13-27(21,22)4/h6,16,19-23H,7-15H2,1-5H3,(H,28,31)/t16-,19-,20?,21+,22-,23-,26-,27+/m0/s1
  • InChiKey: ULPTXDPPZXOQOX-DEAJRQBJSA-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 protein farnesyltransferase alpha subunit, putative 0.0412 0.1272 0.2337
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0241 0.0526 0.0119
Leishmania major lanosterol synthase, putative 0.0732 0.267 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0163 0.0186 0.0069
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0646 0.2295 0.2153
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0412 0.1272 0.3169
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0241 0.0526 0.0119
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0241 0.0526 0.0119
Loa Loa (eye worm) hypothetical protein 0.0961 0.3665 0.3548
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0161 0.0181 0.0371
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0412 0.1272 0.3607
Schistosoma mansoni neprilysin-2 (M13 family) 0.0232 0.0488 0.1002
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0646 0.2295 0.8391
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0259 0.0606 0.0433
Loa Loa (eye worm) peptidase family M13 containing protein 0.0477 0.1558 0.1402
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0725 0.2639 0.2504
Mycobacterium leprae probable zinc metalloprotease 0.0597 0.2081 0.5
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0412 0.1272 0.2337
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0251 0.0572 0.0399
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Loa Loa (eye worm) hypothetical protein 0.0597 0.2081 0.1935
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0241 0.0526 0.0351
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0725 0.2639 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0225 0.0458 0.094
Giardia lamblia Rab geranylgeranyltransferase 0.0412 0.1272 0.353
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0725 0.2639 0.2504
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0412 0.1272 0.2337
Leishmania major farnesyltransferase beta subunit 0.0725 0.2639 0.9858
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0412 0.1272 0.353
Schistosoma mansoni memapsin-2 (A01 family) 0.0841 0.3142 0.6451
Onchocerca volvulus 0.0412 0.1272 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.1558 0.1402
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0576 0.1988 0.7172
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0597 0.2081 0.1935
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0485 0.1591 0.5038
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0241 0.0526 0.1079
Echinococcus granulosus endothelin converting enzyme 1 0.0597 0.2081 0.5478
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0161 0.0181 0.0055
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0725 0.2639 0.5418
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0725 0.2639 1
Onchocerca volvulus 0.0365 0.1069 0.8145
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0412 0.1272 0.2337
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0646 0.2295 0.609
Echinococcus granulosus inhibitor of apoptosis protein 0.0161 0.0181 0.0055
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0163 0.0186 0.0382
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0412 0.1272 0.1111
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0646 0.2295 0.8391
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0412 0.1272 0.348
Loa Loa (eye worm) hypothetical protein 0.0477 0.1558 0.1402
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0412 0.1272 0.2611
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0412 0.1272 0.3169
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0961 0.3665 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0725 0.2639 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0412 0.1272 0.4065
Loa Loa (eye worm) hypothetical protein 0.0597 0.2081 0.1935
Echinococcus granulosus histone acetyltransferase KAT2B 0.0158 0.0166 0.0012
Loa Loa (eye worm) hypothetical protein 0.0365 0.1069 0.0905
Trypanosoma cruzi protein farnesyltransferase, putative 0.0725 0.2639 0.662
Loa Loa (eye worm) peptidase family M13 containing protein 0.0477 0.1558 0.1402
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0597 0.2081 0.4271
Toxoplasma gondii peptidase family M13 protein 0.0597 0.2081 0.7389
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0973 0.3718 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0161 0.0181 0.0055
Loa Loa (eye worm) acetyltransferase 0.0163 0.0186 0.0005
Schistosoma mansoni hypothetical protein 0.0157 0.0162 0.0332
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.051 0.1701 0.1548
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0232 0.0488 0.1002
Loa Loa (eye worm) hypothetical protein 0.0597 0.2081 0.1935
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0576 0.1988 0.408
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0576 0.1988 0.6954
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0576 0.1988 0.5212
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0646 0.2295 0.8371
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0725 0.2639 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0725 0.2639 0.7072
Schistosoma mansoni dopamine-beta-monooxygenase 0.051 0.1701 0.3492
Brugia malayi Peptidase family M13 containing protein 0.0597 0.2081 0.1935
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2414 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0576 0.1988 0.184
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0725 0.2639 1
Giardia lamblia Rab geranylgeranyltransferase 0.0646 0.2295 0.8371
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0725 0.2639 1
Loa Loa (eye worm) hypothetical protein 0.0646 0.2295 0.2153
Loa Loa (eye worm) hypothetical protein 0.051 0.1701 0.1548
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0241 0.0526 0.1039
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0412 0.1272 0.2337
Loa Loa (eye worm) hypothetical protein 0.0241 0.0526 0.0351
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0725 0.2639 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0646 0.2295 0.8506
Loa Loa (eye worm) hypothetical protein 0.0485 0.1592 0.1438
Trypanosoma cruzi hypothetical protein, conserved 0.0412 0.1272 0.2337
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0232 0.0488 0.1002
Loa Loa (eye worm) hypothetical protein 0.0477 0.1558 0.1402
Schistosoma mansoni peptidylglycine monooxygenase 0.051 0.1701 0.3492
Brugia malayi acetyltransferase, GNAT family protein 0.0163 0.0186 0.0005
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0232 0.0488 0.1002
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0412 0.1272 0.353
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0646 0.2295 0.609
Trypanosoma brucei lanosterol synthase 0.0973 0.3718 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0576 0.1988 0.408
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0961 0.3665 0.7523
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1238 0.4871 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.0526 0.0351
Toxoplasma gondii hypothetical protein 0.0412 0.1272 0.3607
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0961 0.3665 0.3548
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0241 0.0526 0.0826
Echinococcus multilocularis inhibitor of apoptosis protein 0.0161 0.0181 0.0055
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0725 0.2639 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0412 0.1272 0.3169
Trypanosoma cruzi lanosterol synthase, putative 0.0973 0.3718 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0646 0.2295 0.8391
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0646 0.2295 0.2153
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0412 0.1272 0.3169
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0576 0.1988 0.184
Trypanosoma cruzi protein farnesyltransferase, putative 0.0725 0.2639 0.662
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0412 0.1272 0.1111
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0576 0.1988 0.5212
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0646 0.2295 0.8371
Trypanosoma cruzi lanosterol synthase, putative 0.0973 0.3718 1
Trypanosoma brucei hypothetical protein, conserved 0.0412 0.1272 0.2337
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0725 0.2639 0.7072
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0646 0.2295 0.4711
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0412 0.1272 0.2337
Giardia lamblia Prenyltransferase 0.0725 0.2639 1
Mycobacterium ulcerans zinc metalloprotease 0.0597 0.2081 0.5
Loa Loa (eye worm) hypothetical protein 0.0477 0.1558 0.1402
Schistosoma mansoni hypothetical protein 0.0161 0.0181 0.0371
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0961 0.3665 1
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0725 0.2639 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0161 0.0181 0.0371
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0725 0.2639 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0725 0.2639 0.662
Echinococcus multilocularis endothelin converting enzyme 1 0.0597 0.2081 0.5478
Trypanosoma cruzi hypothetical protein, conserved 0.0412 0.1272 0.2337
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0241 0.0526 0.0119
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0232 0.0488 0.1002

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 9.6 uM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17004723
ED50 (functional) = 9.6 uM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17004723
ED50 (functional) = 24 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes ChEMBL. 17004723
ED50 (functional) = 24 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes ChEMBL. 17004723
ED50 (functional) = 42.2 uM Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) = 42.2 uM Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) = 60 uM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17004723
ED50 (functional) = 60 uM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17004723
ED50 (functional) > 65 uM Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage ChEMBL. 17004723
ED50 (functional) > 65 uM Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage ChEMBL. 17004723
IC50 (binding) Inhibition of Leishmania major recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) Inhibition of Trypanosoma brucei brucei recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) 0 Inhibition of Leishmania major recombinant 24-SMT ChEMBL. 17004723
IC50 (binding) 0 Inhibition of Trypanosoma brucei brucei recombinant 24-SMT ChEMBL. 17004723
TD50 (functional) > 653 uM Cytotoxicity against KB cell line ChEMBL. 17004723
TD50 (functional) > 653 uM Cytotoxicity against KB cell line ChEMBL. 17004723

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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