Detailed information for compound 1017775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.473 | Formula: C21H29N3O4
  • H donors: 1 H acceptors: 4 LogP: 3.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C[C@H](C(=O)N1CCCN1C(=O)Cc1ccccc1)CC1CCCC1)O
  • InChi: 1S/C21H29N3O4/c25-16-22(28)15-19(13-17-9-4-5-10-17)21(27)24-12-6-11-23(24)20(26)14-18-7-2-1-3-8-18/h1-3,7-8,16-17,19,28H,4-6,9-15H2/t19-/m1/s1
  • InChiKey: CGRUXJDOFXOKGO-LJQANCHMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli peptide deformylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Get druggable targets OG5_128237 All targets in OG5_128237
Wolbachia endosymbiont of Brugia malayi peptide 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 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
Treponema pallidum polypeptide deformylase (def) 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 knowlesi 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
Neospora caninum Peptide deformylase, related 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
Plasmodium falciparum peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
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
Echinococcus granulosus chromobox protein 1 0.0078 0.1333 0.1316
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0439 0.042
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1997 1
Echinococcus granulosus expressed protein 0.0417 0.9228 0.9227
Trypanosoma brucei Peptide deformylase 2 0.0106 0.1997 1
Brugia malayi chromobox protein homolog 3 0.0044 0.0537 0.2606
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.1997 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0522 0.0503
Echinococcus granulosus neuropeptide receptor A26 0.045 1 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1997 1
Trichomonas vaginalis chromobox protein, putative 0.0078 0.1333 0.6708
Loa Loa (eye worm) RGS-3 protein 0.0021 0.002 0.0099
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0537 0.2641
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.1978 0.5229
Echinococcus granulosus beta-adrenergic receptor kinase 0.0022 0.0028 0.0008
Loa Loa (eye worm) hypothetical protein 0.0034 0.0317 0.1605
Echinococcus multilocularis neuropeptide receptor A26 0.045 1 1
Mycobacterium ulcerans peptide deformylase 0.0279 0.6008 1
Echinococcus multilocularis expressed protein 0.0417 0.9228 0.9227
Trichomonas vaginalis chromobox protein, putative 0.0078 0.1333 0.6708
Echinococcus granulosus geminin 0.0182 0.3764 0.3752
Brugia malayi Bromodomain containing protein 0.0033 0.0279 0.1308
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0279 0.026
Chlamydia trachomatis peptide deformylase 0.0279 0.6008 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0439 0.1119
Loa Loa (eye worm) hypothetical protein 0.0043 0.0522 0.264
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0021 0.002 0.0099
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1854 0.9366
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.1978 0.9894
Schistosoma mansoni hypothetical protein 0.0033 0.0279 0.0693
Onchocerca volvulus 0.0034 0.0317 0.1087
Loa Loa (eye worm) hypothetical protein 0.0033 0.0279 0.1413
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0614 0.2679
Onchocerca volvulus Serine\/threonine kinase homolog 0.0106 0.1978 1
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.2855 0.2841
Loa Loa (eye worm) PXA domain-containing protein 0.0021 0.002 0.0099
Echinococcus multilocularis protein patched 0.0043 0.0522 0.0503
Schistosoma mansoni hypothetical protein 0.0182 0.3764 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0222 0.1121
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.6008 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Schistosoma mansoni chromobox protein 0.0078 0.1333 0.3507
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1997 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.2004 0.1989
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0028 0.0021
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.2855 0.2841
Giardia lamblia Kinase, PLK 0.0106 0.1978 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.1333 0.1316
Brugia malayi Heterochromatin protein 1 0.0078 0.1333 0.6617
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0115 0.048
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.2004 0.1989
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Brugia malayi jmjC domain containing protein 0.0107 0.2004 1
Schistosoma mansoni jumonji domain containing protein 0.0085 0.1494 0.3937
Echinococcus multilocularis neuropeptide s receptor 0.045 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0028 0.0021
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0115 0.048
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0279 0.01
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.024 0.1127
Plasmodium vivax peptide deformylase, putative 0.0279 0.6008 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.1333 0.1316
Echinococcus granulosus chromobox protein 1 0.0078 0.1333 0.1316
Echinococcus multilocularis expressed conserved protein 0.0094 0.1712 0.1696
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0279 0.026
Schistosoma mansoni chromobox protein 0.0078 0.1333 0.3507
Brugia malayi PHD-finger family protein 0.0033 0.0279 0.1308
Echinococcus multilocularis protein dispatched 1 0.0049 0.0664 0.0645
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.1087 0.5495
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0279 0.01
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.1978 0.1962
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0439 0.2219
Onchocerca volvulus Alhambra homolog 0.0033 0.0279 0.0883
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.1997 1
Leishmania major cytochrome p450-like protein 0.0037 0.0387 0.1445
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0537 0.2641
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0387 0.0931
Schistosoma mansoni hypothetical protein 0.0041 0.0486 0.1245
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0737 0.3665
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.1978 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.1978 0.1962
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0522 0.264
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0115 0.048
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0439 0.042
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0737 0.3665
Brugia malayi Cytochrome P450 family protein 0.0061 0.0951 0.4691
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0279 0.01
Leishmania major hypothetical protein, conserved 0.003 0.0222 0.0567
Loa Loa (eye worm) hypothetical protein 0.0056 0.0821 0.4151
Loa Loa (eye worm) hypothetical protein 0.01 0.1854 0.9373
Loa Loa (eye worm) hypothetical protein 0.0026 0.0115 0.0581
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0387 0.1956
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.1978 0.99
Schistosoma mansoni hypothetical protein 0.0182 0.3764 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.024 0.1127
Loa Loa (eye worm) CYP4Cod1 0.0037 0.0387 0.1956
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.189 0.4994
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0115 0.0486
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1854 0.924
Schistosoma mansoni hypothetical protein 0.0041 0.0486 0.1245
Echinococcus multilocularis geminin 0.0182 0.3764 0.3752
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.6008 1
Schistosoma mansoni hypothetical protein 0.0041 0.0486 0.1245
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1854 0.1838
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0951 0.4807
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0576 0.0558
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.1978 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0022 0.0028 0.014
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0037 0.0387 0.0461
Brugia malayi hypothetical protein 0.003 0.0222 0.1017
Loa Loa (eye worm) hypothetical protein 0.0026 0.0115 0.0581
Schistosoma mansoni kinase 0.0054 0.077 0.2003
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.1978 0.9866
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0614 0.3035
Brugia malayi jmjC domain containing protein 0.0039 0.0439 0.2112
Echinococcus multilocularis beta adrenergic receptor kinase 0.0022 0.0028 0.0008
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0522 0.0503
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0439 0.1119
Plasmodium falciparum phd finger protein, putative 0.0033 0.0279 0.01
Toxoplasma gondii hypothetical protein 0.0279 0.6008 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0028 0.0021
Echinococcus multilocularis peregrin 0.0033 0.0279 0.026
Brugia malayi Cytochrome P450 family protein 0.0037 0.0387 0.185
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1854 0.1838
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0537 0.2265
Loa Loa (eye worm) hypothetical protein 0.0021 0.002 0.0099
Loa Loa (eye worm) hypothetical protein 0.0026 0.0115 0.0581
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.1978 0.9894
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0614 0.3035
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0022 0.0028 0.014
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0387 0.1956
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0115 0.0486
Echinococcus granulosus peregrin 0.0033 0.0279 0.026
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0387 0.0931
Loa Loa (eye worm) hypothetical protein 0.0044 0.0537 0.2714
Schistosoma mansoni patched 1 0.0043 0.0522 0.1342
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.1978 1
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0279 0.1413
Plasmodium falciparum peptide deformylase 0.0279 0.6008 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1997 1
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0522 0.0503
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.6008 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0279 0.0693
Schistosoma mansoni hypothetical protein 0.0041 0.0486 0.1245
Brugia malayi Cytochrome P450 family protein 0.0037 0.0387 0.185
Trypanosoma brucei polo-like protein kinase 0.0106 0.1978 0.9894
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.1333 0.674
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0576 0.0558
Treponema pallidum polypeptide deformylase (def) 0.0279 0.6008 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0522 0.2566
Brugia malayi CHE-14 protein 0.0043 0.0522 0.2532
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0115 0.0486
Trypanosoma brucei cytochrome P450, putative 0.0037 0.0387 0.0931
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0022 0.0028 0.004
Echinococcus granulosus expressed conserved protein 0.0094 0.1712 0.1696
Loa Loa (eye worm) hypothetical protein 0.0053 0.0747 0.3779

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition of Escherichia coli nickel containing peptide deformylase ChEMBL. 21621999

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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