Detailed information for compound 1410553

Basic information

Technical information
  • TDR Targets ID: 1410553
  • Name: N-[3-amino-1-[3-nitro-4-(2-pyrrolidin-1-yleth ylamino)phenyl]-3-oxopropyl]-2,5-dimethoxyben zamide
  • MW: 485.533 | Formula: C24H31N5O6
  • H donors: 3 H acceptors: 4 LogP: 2.41 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C(=O)NC(c1ccc(c(c1)[N+](=O)[O-])NCCN1CCCC1)CC(=O)N)OC
  • InChi: 1S/C24H31N5O6/c1-34-17-6-8-22(35-2)18(14-17)24(31)27-20(15-23(25)30)16-5-7-19(21(13-16)29(32)33)26-9-12-28-10-3-4-11-28/h5-8,13-14,20,26H,3-4,9-12,15H2,1-2H3,(H2,25,30)(H,27,31)
  • InChiKey: CPMYLSCMWAHJOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-amino-1-[3-nitro-4-(2-pyrrolidin-1-ylethylamino)phenyl]-3-oxo-propyl]-2,5-dimethoxy-benzamide
  • N-[3-amino-1-[3-nitro-4-(2-1-pyrrolidinylethylamino)phenyl]-3-oxopropyl]-2,5-dimethoxybenzamide
  • N-[3-amino-3-keto-1-[3-nitro-4-(2-pyrrolidin-1-ylethylamino)phenyl]propyl]-2,5-dimethoxy-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0022 0.0022
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.4715 0.8863 1
Mycobacterium ulcerans transcriptional regulator NrdR 0.0599 0.1054 0.119
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0055 0.0055
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.001 0.001
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0619 0.1091 0.1091
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.5315 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0619 0.1091 0.1091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0022 0.0022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0022 0.0022
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.5315 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0619 0.1091 0.1091
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.5315 1 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit beta 0.021 0.0315 0.0356
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0091 0.0091
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.5315 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0619 0.1091 0.1091
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.4715 0.8863 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0619 0.1091 0.1091
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0022 0.0022
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.021 0.0315 0.0315
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0444 0.0501
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0619 0.1091 0.0041
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0619 0.1091 0.1091
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.4715 0.8863 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.5315 1 1
Plasmodium vivax ribonucleotide reductase small subunit, putative 0.021 0.0315 0.0315
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0022 0.0022
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.4715 0.8863 1
Onchocerca volvulus 0.0043 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0022 0.0022
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0022 0.0022
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.0801
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0619 0.1091 0.1231
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0136 0.0136
Echinococcus granulosus jumonji domain containing protein 0.0049 0.001 0.001
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.5315 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.5315 1 1
Brugia malayi ribonucleotide reductase 2 0.0619 0.1091 0.1091
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0599 0.1054 0.119
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.5315 1 1
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (BETA CHAIN) NRDF (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R2F PROTEIN) 0.021 0.0315 0.0356
Onchocerca volvulus 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0022 0.0022
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0619 0.1091 0.1231
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.5315 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0619 0.1091 0.1091
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.5315 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0032
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.1695 0.3134 0.3536
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.5315 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.5315 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0136 0.0136
Mycobacterium leprae conserved hypothetical protein 0.0599 0.1054 0.119
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0619 0.1091 0.1091
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.4715 0.8863 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0022 0.0022
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1447 0.2662 0.2662
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Onchocerca volvulus 0.0043 0 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0619 0.1091 0.1091
Brugia malayi jmjC domain containing protein 0.0115 0.0136 0.0136

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1042 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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