Detailed information for compound 1012030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.436 | Formula: C22H23N3O4
  • H donors: 1 H acceptors: 4 LogP: 3.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C[C@H](C(=O)N1CCC[C@H]1c1nc2c(o1)cccc2)Cc1ccccc1)O
  • InChi: 1S/C22H23N3O4/c26-15-24(28)14-17(13-16-7-2-1-3-8-16)22(27)25-12-6-10-19(25)21-23-18-9-4-5-11-20(18)29-21/h1-5,7-9,11,15,17,19,28H,6,10,12-14H2/t17-,19+/m1/s1
  • InChiKey: QTRSCHRIEVLLAQ-MJGOQNOKSA-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
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
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
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
Neospora caninum Peptide deformylase, related 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
Plasmodium yoelii polypeptide 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
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
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
Echinococcus granulosus geminin 0.0194 0.224 0.224
Leishmania major mitochondrial DNA polymerase beta 0.0316 0.4037 1
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.0206 0.0396
Mycobacterium tuberculosis Probable reductase 0.0113 0.1053 0.2763
Mycobacterium ulcerans peptide deformylase 0.0279 0.3491 1
Onchocerca volvulus 0.005 0.0137 0.1622
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0322 0.4126 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0056 0.0212 0.0076
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0206 0.0396
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0145 0.0145
Echinococcus multilocularis neuropeptide receptor A26 0.0484 0.6502 0.6502
Treponema pallidum polypeptide deformylase (def) 0.0279 0.3491 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.1238 0.3312
Brugia malayi hypothetical protein 0.0186 0.2135 0.7048
Echinococcus granulosus neuropeptide s receptor 0.0484 0.6502 0.6502
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.1899 0.6269
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.1899 0.4438
Loa Loa (eye worm) hypothetical protein 0.0161 0.1765 0.4102
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0145 0.0145
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.1899 0.1899
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.0959 0.2136
Schistosoma mansoni single-minded 0.0056 0.0212 0.0076
Mycobacterium ulcerans hypothetical protein 0.0166 0.184 0.5271
Toxoplasma gondii hypothetical protein 0.0279 0.3491 1
Brugia malayi hypothetical protein 0.0247 0.3029 1
Echinococcus multilocularis neuropeptide s receptor 0.0484 0.6502 0.6502
Brugia malayi hypothetical protein 0.0055 0.0206 0.068
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.1238 0.3312
Brugia malayi Thioredoxin reductase 0.0049 0.0122 0.0404
Echinococcus granulosus snurportin 1 0.0322 0.4126 0.4126
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.0959 0.2282
Echinococcus granulosus neuropeptide receptor A26 0.0484 0.6502 0.6502
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0122 0.0186
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0959 0.2282
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0145 0.0057
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0161 0.1765 0.5825
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0316 0.4037 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0122 0.0122
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.1899 0.1899
Echinococcus granulosus GPCR family 2 0.0051 0.0145 0.0145
Plasmodium falciparum peptide deformylase 0.0279 0.3491 1
Schistosoma mansoni hypothetical protein 0.011 0.1015 0.089
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.3029 0.3029
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.1053 0.2763
Brugia malayi RNA, U transporter 1 0.0086 0.0656 0.2164
Brugia malayi PAS domain containing protein 0.0056 0.0212 0.07
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0161 0.1765 0.4102
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.1899 0.1899
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.1053 0.2763
Echinococcus multilocularis microtubule associated protein 2 0.0722 1 1
Trypanosoma brucei Peptide deformylase 2 0.0106 0.0959 0.2282
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0959 0.2282
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0191 0.0358
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0145 0.0145
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.1053 0.2763
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.3491 1
Schistosoma mansoni hypothetical protein 0.0051 0.0145 0.0008
Loa Loa (eye worm) hypothetical protein 0.0051 0.0145 0.0057
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.0959 0.2282
Echinococcus multilocularis geminin 0.0194 0.224 0.224
Schistosoma mansoni hypothetical protein 0.0051 0.0145 0.0008
Echinococcus multilocularis GPCR, family 2 0.0051 0.0145 0.0145
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.3029 0.3029
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0206 0.0249
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.3491 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0161 0.1765 0.5825
Brugia malayi glutathione reductase 0.0049 0.0122 0.0404
Schistosoma mansoni hypothetical protein 0.0194 0.224 0.2132
Leishmania major hypothetical protein, conserved 0.0055 0.0206 0.0214
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0206 0.0249
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.3491 1
Brugia malayi hypoxia-induced factor 1 0.0172 0.1923 0.6347
Schistosoma mansoni hypothetical protein 0.0051 0.0145 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.011 0.1015 0.335
Echinococcus multilocularis snurportin 1 0.0322 0.4126 0.4126
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1592 0.3755
Loa Loa (eye worm) hypothetical protein 0.0055 0.0206 0.0209
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.184 0.5099
Chlamydia trachomatis peptide deformylase 0.0279 0.3491 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0172 0.1923 0.4497
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.1238 0.0759
Loa Loa (eye worm) hypothetical protein 0.011 0.1015 0.223
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.1592 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1592 0.3871
Schistosoma mansoni alpha-glucosidase 0.0147 0.1551 0.1433
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0206 0.0249
Schistosoma mansoni microtubule-associated protein tau 0.0722 1 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.0959 0.2282
Onchocerca volvulus 0.0099 0.0844 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.1053 0.2763
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0137 0.0452
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0145 0.0479
Loa Loa (eye worm) hypothetical protein 0.0186 0.2135 0.5027
Plasmodium vivax peptide deformylase, putative 0.0279 0.3491 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0206 0.0396
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0145 0.0145
Schistosoma mansoni hypothetical protein 0.0194 0.224 0.2132
Schistosoma mansoni hypothetical protein 0.0322 0.4126 0.4044
Schistosoma mansoni alpha-glucosidase 0.0147 0.1551 0.1433
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0145 0.0479
Schistosoma mansoni hypothetical protein 0.0051 0.0145 0.0008
Loa Loa (eye worm) hypothetical protein 0.0247 0.3029 0.7261
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0122 0.0122
Trypanosoma brucei trypanothione reductase 0.0049 0.0122 0.0186
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0206 0.0249
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.4037 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.1053 0.2763
Toxoplasma gondii hypothetical protein 0.0051 0.0144 0.0065
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.4037 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.1238 0.3312

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.161 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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