Detailed information for compound 1049574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.691 | Formula: C34H39N3O5
  • H donors: 2 H acceptors: 4 LogP: 7.09 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H](NC(=O)c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)CCCNC(=O)OCc1ccccc1
  • InChi: 1S/C34H39N3O5/c1-41-32(39)29(12-7-13-35-33(40)42-21-22-8-3-2-4-9-22)37-31(38)30-17-27(26-10-5-6-11-28(26)36-30)34-18-23-14-24(19-34)16-25(15-23)20-34/h2-6,8-11,17,23-25,29H,7,12-16,18-21H2,1H3,(H,35,40)(H,37,38)/t23?,24?,25?,29-,34?/m0/s1
  • InChiKey: OMZKUCIQGMMCDM-LKCDSLEMSA-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) hypothetical protein 0.00479445 0.0226996 0.0226996
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.00611115 0.0832794 0.0811836
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.00479445 0.0226996 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0202066 0.731794 0.654771
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.00479445 0.0226996 0.00174183
Echinococcus multilocularis acylamino acid releasing enzyme 0.00479445 0.0226996 0.0204654
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00434797 0.00215759 0.00215759
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.00914521 0.222872 0.204822
Toxoplasma gondii hypothetical protein 0.0239668 0.904793 0.902582
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.00915033 0.223108 0.206448
Brugia malayi Glutamate receptor 1 precursor 0.00475739 0.0209944 0.0209944
Brugia malayi prolyl oligopeptidase family protein 0.00479445 0.0226996 0.0226996
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0260361 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.00476303 0.0212541 0.00026534
Mycobacterium ulcerans peptide deformylase 0.0239668 0.904793 1
Trypanosoma cruzi oligopeptidase b 0.00947074 0.23785 0.220147
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.00611115 0.0832794 0.0811836
Leishmania major polypeptide deformylase-like protein, putative 0.00914521 0.222872 0.00293295
Entamoeba histolytica prolyl oligopeptidase family protein 0.00479445 0.0226996 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.00479445 0.0226996 0.00174183
Entamoeba histolytica hypothetical protein, conserved 0.00479445 0.0226996 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00915033 0.223108 0.223108
Echinococcus multilocularis prolyl endopeptidase 0.0260361 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0138177 0.437846 0.425791
Echinococcus granulosus acylamino acid releasing enzyme 0.00479445 0.0226996 0.0204654
Echinococcus granulosus glutamate receptor 2 0.00611115 0.0832794 0.0811836
Echinococcus multilocularis nmda type glutamate receptor 0.00946701 0.237678 0.235935
Schistosoma mansoni inhibitor of apoptosis protein 0.00915033 0.223108 0.206448
Toxoplasma gondii prolyl endopeptidase 0.0260361 1 1
Trypanosoma brucei oligopeptidase b 0.00947074 0.23785 0.220147
Plasmodium falciparum peptide deformylase 0.0239668 0.904793 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.00909553 0.220586 0.203872
Loa Loa (eye worm) prolyl oligopeptidase 0.00479445 0.0226996 0.0226996
Echinococcus multilocularis glutamate receptor 2 0.00611115 0.0832794 0.0811836
Echinococcus multilocularis inhibitor of apoptosis protein 0.00915033 0.223108 0.221332
Echinococcus multilocularis glutamate receptor 2 0.00475739 0.0209944 0.0187562
Echinococcus multilocularis glutamate receptor NMDA 0.00770651 0.156679 0.154751
Echinococcus multilocularis nmda type glutamate receptor 0.00906027 0.218965 0.217179
Brugia malayi prolyl oligopeptidase family protein 0.0260361 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.00947074 0.23785 0.220147
Chlamydia trachomatis peptide deformylase 0.0239668 0.904793 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.00915033 0.223108 0.221332
Schistosoma mansoni hypothetical protein 0.00915033 0.223108 0.206448
Trypanosoma cruzi Peptide deformylase 2, putative 0.00914521 0.222872 0.204822
Brugia malayi prolyl oligopeptidase family protein 0.00909553 0.220586 0.220586
Entamoeba histolytica dipeptidyl-peptidase, putative 0.00479445 0.0226996 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0113006 0.322039 0.3075
Brugia malayi prolyl oligopeptidase family protein 0.0202066 0.731794 0.731794
Echinococcus multilocularis metabotropic glutamate receptor 2 0.00492278 0.028604 0.0263833
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0202066 0.731794 0.731181
Loa Loa (eye worm) glutamate receptor 1 0.00475739 0.0209944 0.0209944
Echinococcus granulosus nmda type glutamate receptor 0.00906027 0.218965 0.217179
Echinococcus granulosus metabotropic glutamate receptor 2 0.00492278 0.028604 0.0263833
Brugia malayi prolyl oligopeptidase family protein 0.00479445 0.0226996 0.0226996
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.00915033 0.223108 0.221332
Echinococcus granulosus glutamate NMDA receptor subunit 0.0113006 0.322039 0.320489
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00479445 0.0226996 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0239668 0.904793 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0202066 0.731794 0.726043
Trypanosoma cruzi Peptide deformylase 2, putative 0.00914521 0.222872 0.204822
Trichomonas vaginalis conserved hypothetical protein 0.00479445 0.0226996 0.5
Leishmania major oligopeptidase b 0.00947074 0.23785 0.0221488
Treponema pallidum polypeptide deformylase (def) 0.0239668 0.904793 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.00479445 0.0226996 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.00909553 0.220586 0.218805
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.00909553 0.220586 0.202483
Echinococcus granulosus Dipeptidyl peptidase 9 0.00909553 0.220586 0.218805
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0260361 1 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.00914521 0.222872 0.204822
Schistosoma mansoni metabotropic glutamate receptor 0.00492278 0.028604 0.00777284
Loa Loa (eye worm) glutamate receptor 0.00570174 0.0644426 0.0644426
Brugia malayi Glutamate receptor 2 precursor 0.00475739 0.0209944 0.0209944
Echinococcus granulosus glutamate receptor NMDA 0.00770651 0.156679 0.154751
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.00947074 0.23785 0.0221488
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.00909553 0.220586 0.202483
Echinococcus granulosus baculoviral IAP repeat containing protein 0.00915033 0.223108 0.221332
Loa Loa (eye worm) hypothetical protein 0.00681075 0.115467 0.115467
Trypanosoma brucei prolyl endopeptidase 0.0260361 1 1
Echinococcus granulosus prolyl endopeptidase 0.0260361 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.00909553 0.220586 0.202483
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Loa Loa (eye worm) prolyl oligopeptidase 0.0202066 0.731794 0.731794
Trypanosoma cruzi prolyl endopeptidase 0.0260361 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.00479445 0.0226996 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00915033 0.223108 0.223108
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00545699 0.053182 0.0328779
Loa Loa (eye worm) hypothetical protein 0.00915033 0.223108 0.223108
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.00909553 0.220586 0.202483
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0239668 0.904793 1
Loa Loa (eye worm) hypothetical protein 0.00479445 0.0226996 0.0226996
Giardia lamblia Alanyl dipeptidyl peptidase 0.00479445 0.0226996 0.5
Loa Loa (eye worm) hypothetical protein 0.00915033 0.223108 0.223108
Entamoeba histolytica prolyl oligopeptidase family protein 0.00479445 0.0226996 0.5
Loa Loa (eye worm) glutamate receptor 2 0.00475739 0.0209944 0.0209944
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.00947074 0.23785 0.220147
Trypanosoma cruzi oligopeptidase b 0.00947074 0.23785 0.220147
Echinococcus granulosus nmda type glutamate receptor 0.00946701 0.237678 0.235935
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0212416 0.779414 0.812009
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.00947074 0.23785 0.220147
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.00909553 0.220586 0.202483
Echinococcus granulosus metabotropic glutamate receptor 5 0.00681075 0.115467 0.113445
Onchocerca volvulus Prolyl endopeptidase homolog 0.0260361 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.00570174 0.0644426 0.0644426
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00681075 0.115467 0.113445
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0202066 0.731794 0.731181
Entamoeba histolytica prolyl oligopeptidase family protein 0.00479445 0.0226996 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.00914521 0.222872 0.204822
Plasmodium vivax peptide deformylase, putative 0.0239668 0.904793 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00611115 0.0832794 0.0811836
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0113006 0.322039 0.320489
Loa Loa (eye worm) hypothetical protein 0.0260361 1 1
Trypanosoma brucei Peptide deformylase 2 0.00914521 0.222872 0.204822
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0239668 0.904793 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0260361 1 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.00947074 0.23785 0.220147

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.23 Antimycobacterial activity against rifampicin/isoniazid-susceptible Mycobacterium tuberculosis H37Rv ATCC 27294 by BACTEC 460 radiometric method ChEMBL. 19022537
Inhibition (functional) = 66 % Antimycobacterial activity against rifampicin/isoniazid-susceptible Mycobacterium tuberculosis H37Rv ATCC 27294 at 6.25 ug/ml after 5 days by microplate alamar blue assay ChEMBL. 19022537

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis ChEMBL23 19022537

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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