Detailed information for compound 349781

Basic information

Technical information
  • TDR Targets ID: 349781
  • Name: 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N -[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)ph enyl]acetamide
  • MW: 542.017 | Formula: C29H30ClF2N3O3
  • H donors: 2 H acceptors: 2 LogP: 6.2 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1C)NCCCN1CCCC1)COc1ccc(cc1C(=O)c1cc(F)cc(c1)F)Cl
  • InChi: 1S/C29H30ClF2N3O3/c1-19-13-24(33-9-4-12-35-10-2-3-11-35)6-7-26(19)34-28(36)18-38-27-8-5-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h5-8,13-17,33H,2-4,9-12,18H2,1H3,(H,34,36)
  • InChiKey: BQCKQFOLQAVCNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-chloro-2-[(3,5-difluorophenyl)-oxomethyl]phenoxy]-N-[2-methyl-4-[3-(1-pyrrolidinyl)propylamino]phenyl]acetamide
  • 2-[4-chloro-2-(3,5-difluorophenyl)carbonyl-phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]ethanamide
  • 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidinopropylamino)phenyl]acetamide
  • 2-[4-chloro-2-[(3,5-difluorophenyl)-oxomethyl]phenoxy]-N-[2-methyl-4-(3-1-pyrrolidinylpropylamino)phenyl]acetamide
  • AIDS-349428
  • AIDS349428
  • Acetamide, 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-[[3-(1-pyrrolidinyl)propyl]amino]phenyl]-

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 0.0025 0.3213 0.3139
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0012 0.091 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0063 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0011 0.0706 0.7455
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0012 0.091 0.022
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0012 0.091 0.022
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0063 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0063 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0063 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0011 0.0706 0.7455
Plasmodium vivax calcium-transporting ATPase, putative 0.0012 0.091 0.5
Echinococcus granulosus nervana 2 0.0063 1 1
Schistosoma mansoni transmemberane protein 0.0063 1 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0028 0.3707 0.822
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0012 0.091 0.022
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0011 0.0706 0.7455
Echinococcus multilocularis calcium transporting atpase 0.0012 0.091 0.022
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0011 0.0706 0.7455
Echinococcus granulosus nervana 2 0.0063 1 1
Plasmodium vivax P-type ATPase4, putative 0.0012 0.091 0.5
Leishmania major calcium motive p-type ATPase, putative 0.0012 0.091 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0063 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0063 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0008 0.0107 0.0238
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0012 0.091 0.5
Onchocerca volvulus 0.0063 1 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0028 0.3707 0.3639
Echinococcus granulosus nervana 2 0.0063 1 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0032 0.4509 0.4093
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0012 0.091 0.022
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0063 1 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0012 0.091 0.022
Echinococcus multilocularis nervana 2 0.0063 1 1
Echinococcus multilocularis nervana 2 0.0063 1 1
Leishmania major calcium-transporting ATPase, putative 0.0012 0.091 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0012 0.091 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0012 0.091 0.2018
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0011 0.0706 0.7755
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0012 0.091 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2303 0.2219
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0032 0.4509 0.4093
Plasmodium falciparum calcium-transporting ATPase 0.0012 0.091 0.5
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0706 0.0605
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Echinococcus multilocularis nervana 2 0.0063 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0011 0.0706 0.7455
Echinococcus granulosus Na:K ATPase alpha subunit 0.0032 0.4509 0.4093
Onchocerca volvulus 0.0063 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0012 0.091 0.022
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0031 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Echinococcus granulosus calcium transporting atpase 0.0012 0.091 0.022
Leishmania major P-type ATPase, putative 0.0012 0.091 1
Echinococcus granulosus nervana 2 0.0063 1 1
Brugia malayi Na,K-ATPase alpha subunit 0.0032 0.4509 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0012 0.091 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0027 0.3503 0.5
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0012 0.091 0.022
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0012 0.091 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0032 0.4509 0.445
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0012 0.091 0.022
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0012 0.091 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0012 0.091 0.022
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0012 0.091 0.022
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0011 0.0706 0.7455
Loa Loa (eye worm) hypothetical protein 0.0032 0.4509 0.445
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0063 1 1
Brugia malayi Membrane calcium atpase protein 3 0.0012 0.091 0.2018
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0012 0.091 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0012 0.091 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0063 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0063 1 1
Toxoplasma gondii P-type ATPase4, putative 0.0012 0.091 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0012 0.091 0.022
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0032 0.4509 0.4093
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0032 0.4509 1
Echinococcus multilocularis nervana 2 0.0063 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0012 0.091 0.022
Loa Loa (eye worm) hypothetical protein 0.0022 0.2593 0.2512
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0012 0.091 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0012 0.091 0.022

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Antiviral activity against HIV1 Y181C mutant using HeLa MAGI assay ChEMBL. 16420058
IC50 (functional) 0 Antiviral activity against HIV1 HxB2 using HeLa MAGI assay ChEMBL. 16420058
IC50 (functional) = 18 nM Antiviral activity against HIV1 3B in MT4 cells ChEMBL. 16420058
IC50 (functional) = 109 nM Antiviral activity against HIV1 K103N mutant using HeLa MAGI assay ChEMBL. 16420058
Log IC50 (binding) = 6.96 Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay ChEMBL. 18155520

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

2 literature references were collected for this gene.

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