Detailed information for compound 982322

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.461 | Formula: C20H28N4O3
  • H donors: 2 H acceptors: 4 LogP: 3.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC[C@@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)cccc2)CN(C=O)O
  • InChi: 1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1
  • InChiKey: RVDPUENQQQYFQZ-QAPCUYQASA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium yoelii polypeptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium knowlesi peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium falciparum peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Neospora caninum Peptide deformylase, related Get druggable targets OG5_128237 All targets in OG5_128237
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium berghei peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) Get druggable targets OG5_128237 All targets in OG5_128237
Treponema pallidum polypeptide deformylase (def) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium vivax peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Chlamydia trachomatis peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi surface protease GP63, putative Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 197 aa 171 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Sema domain containing protein 0.0148 0.1303 0.1301
Schistosoma mansoni hypothetical protein 0.0065 0.0406 0.0406
Echinococcus granulosus semaphorin 5B 0.0148 0.1303 0.1564
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0858 1
Brugia malayi hypothetical protein 0.0154 0.1375 0.1373
Schistosoma mansoni serine/threonine protein kinase 0.073 0.7598 0.7598
Loa Loa (eye worm) sema domain-containing protein 0.0148 0.1303 0.1301
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Echinococcus granulosus Immunoglobulin 0.003 0.0036 0.0044
Schistosoma mansoni hypothetical protein 0.0027 0.0003 0.0003
Schistosoma mansoni fibrocystin l 0.0065 0.0406 0.0406
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0059 0.0345 0.0414
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0084
Echinococcus granulosus transcription factor collier 0.0065 0.0406 0.0488
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0065 0.0406 0.2455
Schistosoma mansoni regulator of G protein signaling 0.0154 0.1375 0.1375
Loa Loa (eye worm) TK/ALK protein kinase 0.0251 0.2419 0.2417
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0154 0.1375 0.1375
Echinococcus multilocularis roundabout 2 0.0035 0.0087 0.0104
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Echinococcus multilocularis Regulator of G protein signaling 20 0.0154 0.1375 0.1651
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0084
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0065 0.0406 0.2455
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0036 0.0036
Brugia malayi hypothetical protein 0.0148 0.1303 0.1301
Trypanosoma brucei Peptide deformylase 2 0.0106 0.0858 1
Entamoeba histolytica hypothetical protein 0.0154 0.1375 1
Brugia malayi Regulator of G protein signaling domain containing protein 0.0154 0.1375 0.1373
Echinococcus granulosus neuroglian 0.003 0.0036 0.0044
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Loa Loa (eye worm) hypothetical protein 0.0201 0.1881 0.1878
Brugia malayi plexin A 0.0406 0.4093 0.4092
Schistosoma mansoni hypothetical protein 0.0027 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0065 0.0406 0.0599
Brugia malayi IPT/TIG domain containing protein 0.0065 0.0406 0.0404
Echinococcus granulosus Regulator of G protein signaling 20 0.0154 0.1375 0.1651
Loa Loa (eye worm) hypothetical protein 0.0065 0.0406 0.0404
Echinococcus multilocularis regulator of G protein signaling 0.0154 0.1375 0.1651
Onchocerca volvulus 0.0341 0.3394 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Schistosoma mansoni z-protein (S1r protein) 0.0154 0.1375 0.1375
Loa Loa (eye worm) sema domain-containing protein 0.0148 0.1303 0.1301
Treponema pallidum polypeptide deformylase (def) 0.0279 0.2722 0.5
Entamoeba histolytica cell surface protease gp63, putative 0.0065 0.0406 0.0599
Echinococcus multilocularis regulator of G protein signaling 7 0.0154 0.1375 0.1651
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0154 0.1375 0.1375
Schistosoma mansoni regulator of G protein signaling 0.0154 0.1375 0.1375
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.2722 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0154 0.1375 0.1373
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Echinococcus multilocularis Immunoglobulin 0.003 0.0036 0.0044
Echinococcus multilocularis plexin a4 0.0406 0.4093 0.4913
Brugia malayi serine/threonine protein kinase 6 0.0059 0.0345 0.0342
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0118 0.0142
Schistosoma mansoni nephrin 0.0035 0.0087 0.0087
Echinococcus multilocularis regulator of G protein signaling 3 0.0154 0.1375 0.1651
Giardia lamblia Aurora kinase 0.0059 0.0345 0.5
Toxoplasma gondii hypothetical protein 0.0279 0.2722 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0154 0.1375 0.1373
Echinococcus multilocularis transcription factor collier 0.0065 0.0406 0.0488
Echinococcus granulosus plexin a4 0.0406 0.4093 0.4913
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.0858 1
Schistosoma mansoni hypothetical protein 0.0193 0.1798 0.1798
Loa Loa (eye worm) hypothetical protein 0.0033 0.0064 0.0061
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0156 0.0156
Brugia malayi hypothetical protein 0.0148 0.1303 0.1301
Entamoeba histolytica hypothetical protein 0.0154 0.1375 1
Loa Loa (eye worm) PXA domain-containing protein 0.0154 0.1375 0.1373
Trichomonas vaginalis AGC family protein kinase 0.0059 0.0345 0.1974
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Echinococcus granulosus defective proboscis extension response 0.003 0.0036 0.0044
Brugia malayi Regulator of G protein signaling domain containing protein 0.0154 0.1375 0.1373
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.2722 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0053 0.0279 0.0276
Echinococcus granulosus regulator of G protein signaling 3 0.0154 0.1375 0.1651
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0345 0.0345
Loa Loa (eye worm) hypothetical protein 0.0065 0.0406 0.0404
Brugia malayi Probable exocyst complex component Sec5 0.0065 0.0406 0.0404
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0156 0.0156
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0858 1
Entamoeba histolytica tyrosin kinase, putative 0.0087 0.0649 0.2955
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Loa Loa (eye worm) hypothetical protein 0.0341 0.3394 0.3392
Schistosoma mansoni cell adhesion molecule 0.0035 0.0087 0.0087
Echinococcus multilocularis expressed protein 0.0154 0.1375 0.1651
Loa Loa (eye worm) hypothetical protein 0.0065 0.0406 0.0404
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0118 0.0142
Brugia malayi hypothetical protein 0.0154 0.1375 0.1373
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0154 0.1375 0.1651
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Schistosoma mansoni regulator of G protein signaling 0.0154 0.1375 0.1375
Schistosoma mansoni hypothetical protein 0.0065 0.0406 0.0406
Brugia malayi hypothetical protein 0.0035 0.0087 0.0084
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Echinococcus granulosus beta-adrenergic receptor kinase 0.073 0.7598 0.9119
Echinococcus granulosus twitchin 0.0035 0.0081 0.0098
Schistosoma mansoni semaphorin 5-related 0.0148 0.1303 0.1303
Loa Loa (eye worm) hypothetical protein 0.0065 0.0406 0.0404
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0797 0.8332 0.8331
Entamoeba histolytica hypothetical protein 0.0065 0.0406 0.0599
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0154 0.1375 1
Loa Loa (eye worm) plexin A 0.0406 0.4093 0.4092
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.0858 1
Schistosoma mansoni axis inhibition protein axin 0.0154 0.1375 0.1375
Echinococcus granulosus roundabout 2 0.0035 0.0087 0.0104
Schistosoma mansoni protein kinase 0.0059 0.0345 0.0345
Echinococcus granulosus aurora kinase A 0.0059 0.0345 0.0414
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0065 0.0406 0.2455
Entamoeba histolytica protein kinase domain containing protein 0.0087 0.0649 0.2955
Brugia malayi DNA-binding protein LAG-1 0.0065 0.0406 0.0404
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.2722 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0084
Echinococcus granulosus regulator of G protein signaling 3 0.0154 0.1375 0.1651
Loa Loa (eye worm) RGS-3 protein 0.0154 0.1375 0.1373
Echinococcus multilocularis hypothetical protein 0.0148 0.1303 0.1564
Echinococcus multilocularis beta adrenergic receptor kinase 0.073 0.7598 0.9119
Brugia malayi Plexin repeat family protein 0.0341 0.3394 0.3392
Brugia malayi serine/threonine-protein kinase 6 0.0059 0.0345 0.0342
Brugia malayi Sema domain containing protein 0.0148 0.1303 0.1301
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0036 0.0044
Schistosoma mansoni serine/threonine protein kinase 0.073 0.7598 0.7598
Plasmodium falciparum peptide deformylase 0.0279 0.2722 1
Trichomonas vaginalis AGC family protein kinase 0.0059 0.0345 0.1974
Echinococcus multilocularis MAM 0.0027 0.0003 0.0003
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0797 0.8332 0.8331
Echinococcus multilocularis axis inhibition protein axin 0.0154 0.1375 0.1651
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0036 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.003 0.0036 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0952 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Brugia malayi regulator of G-protein signaling rgs-7 0.0154 0.1375 0.1373
Echinococcus granulosus regulator of G protein signaling 7 0.0154 0.1375 0.1651
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0858 1
Echinococcus multilocularis neuroglian 0.003 0.0036 0.0044
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0345 0.0342
Echinococcus granulosus axis inhibition protein axin 0.0154 0.1375 0.1651
Brugia malayi Immunoglobulin I-set domain containing protein 0.0035 0.0087 0.0084
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Schistosoma mansoni plexin 0.0193 0.1798 0.1798
Plasmodium vivax peptide deformylase, putative 0.0279 0.2722 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0858 1
Schistosoma mansoni axis inhibition protein axin 0.0154 0.1375 0.1375
Onchocerca volvulus 0.0032 0.0053 0.0148
Chlamydia trachomatis peptide deformylase 0.0279 0.2722 0.5
Echinococcus granulosus expressed protein 0.0154 0.1375 0.1651
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0154 0.1375 0.1375
Schistosoma mansoni vesicular amine transporter 0.0033 0.0063 0.0063
Trichomonas vaginalis AGC family protein kinase 0.0059 0.0345 0.1974
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0065 0.0406 0.2455
Entamoeba histolytica hypothetical protein 0.0065 0.0406 0.0599
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0345 0.0342
Schistosoma mansoni hypothetical protein 0.0148 0.1303 0.1303
Schistosoma mansoni hypothetical protein 0.0148 0.1303 0.1303
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0118 0.0115
Brugia malayi PXA domain containing protein 0.0154 0.1375 0.1373
Schistosoma mansoni regulator of G protein signaling 0.0154 0.1375 0.1375
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Schistosoma mansoni serine/threonine protein kinase 0.0952 1 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0154 0.1375 0.1651
Echinococcus granulosus regulator of G protein signaling 7 0.0154 0.1375 0.1651
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0118 0.0115
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Echinococcus multilocularis axis inhibition protein axin 0.0154 0.1375 0.1651
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0797 0.8332 0.8331
Loa Loa (eye worm) hypothetical protein 0.0154 0.1375 0.1373
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.073 0.7598 0.7597
Onchocerca volvulus 0.0148 0.1303 0.3835
Echinococcus multilocularis regulator of G protein signaling 7 0.0154 0.1375 0.1651
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0406 0.2455
Trichomonas vaginalis AGC family protein kinase 0.0059 0.0345 0.1974
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0797 0.8332 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.0575 0.5929 0.7117
Echinococcus multilocularis exocyst complex component 2 0.0065 0.0406 0.0488
Brugia malayi Fibronectin type III domain containing protein 0.0035 0.0087 0.0084
Echinococcus multilocularis semaphorin 5B 0.0148 0.1303 0.1564
Schistosoma mansoni regulator of G protein signaling 0.0154 0.1375 0.1375
Entamoeba histolytica hypothetical protein 0.0065 0.0406 0.0599
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.1375 1
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0345 0.0342
Echinococcus granulosus semaphorin 1A 0.0148 0.1303 0.1564
Loa Loa (eye worm) hypothetical protein 0.0148 0.1303 0.1301
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0154 0.1375 0.1651
Loa Loa (eye worm) hypothetical protein 0.0193 0.1798 0.1796
Echinococcus granulosus axis inhibition protein axin 0.0154 0.1375 0.1651
Echinococcus multilocularis aurora kinase A 0.0059 0.0345 0.0414
Brugia malayi PXA domain containing protein 0.0154 0.1375 0.1373
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0053 0.0279 0.0276
Echinococcus granulosus MAM 0.0027 0.0003 0.0003
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0059 0.0345 0.0414
Schistosoma mansoni plexin 0.0341 0.3394 0.3394
Mycobacterium ulcerans peptide deformylase 0.0279 0.2722 0.5
Brugia malayi A-kinase anchor protein 10, precursor 0.0154 0.1375 0.1373
Entamoeba histolytica hypothetical protein 0.0154 0.1375 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0036 0.0034
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0575 0.5929 0.7117
Echinococcus multilocularis Immunoglobulin 0.003 0.0036 0.0044
Echinococcus granulosus exocyst complex component 2 0.0065 0.0406 0.0488
Brugia malayi Protein kinase domain containing protein 0.0251 0.242 0.2418
Brugia malayi serine/threonine kinase 12 0.0059 0.0345 0.0342
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0065 0.0406 0.2455
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0797 0.8332 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.015 uM Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay ChEMBL. 19008098

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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