Detailed information for compound 889147

Basic information

Technical information
  • TDR Targets ID: 889147
  • Name: 2-ethylhexyl 4-[2-[(2,4-difluorophenyl)amino] -2-oxoethyl]-1,4-diazepane-1-carboxylate
  • MW: 425.513 | Formula: C22H33F2N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.53 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(COC(=O)N1CCCN(CC1)CC(=O)Nc1ccc(cc1F)F)CC
  • InChi: 1S/C22H33F2N3O3/c1-3-5-7-17(4-2)16-30-22(29)27-11-6-10-26(12-13-27)15-21(28)25-20-9-8-18(23)14-19(20)24/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3,(H,25,28)
  • InChiKey: XGMNCOQHFMGMHL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-ethylhexyl 4-[2-[(2,4-difluorophenyl)amino]-2-oxo-ethyl]-1,4-diazepane-1-carboxylate
  • 4-[2-[(2,4-difluorophenyl)amino]-2-oxoethyl]-1,4-diazepane-1-carboxylic acid 2-ethylhexyl ester
  • 4-[2-[(2,4-difluorophenyl)amino]-2-keto-ethyl]-1,4-diazepane-1-carboxylic acid 2-ethylhexyl ester

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
Treponema pallidum catabolite gene activator (Crp) 0.0037 0.0102 0.5
Schistosoma mansoni hypothetical protein 0.0544 0.2765 0.5741
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0037 0.0102 1
Treponema pallidum cyclic nucleotide binding protein 0.0037 0.0102 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0031 0.307
Onchocerca volvulus 0.0024 0.0031 0.1263
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0059 0.0216 0.0195
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0384 0.0363
Trypanosoma cruzi cAMP response protein 1 0.0037 0.0102 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0102 0.2017
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0037 0.0102 0.2238
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0384 0.0363
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0366 0.1829 0.3782
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0037 0.0102 0.2017
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0037 0.0102 0.0081
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0059 0.0216 0.0195
Trypanosoma brucei Flagellar Member 6 0.0037 0.0102 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0031 0.1263
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0031 0.307
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0031 0.307
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Leishmania major hypothetical protein, conserved 0.0037 0.0102 1
Plasmodium falciparum cGMP-dependent protein kinase 0.0037 0.0102 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0031 0.5
Schistosoma mansoni transient receptor potential channel 0.0082 0.0337 0.066
Onchocerca volvulus 0.0037 0.0102 1
Leishmania major regulatory subunit of protein kinase a-like protein 0.0037 0.0102 1
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0.0102 1
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0037 0.0102 1
Leishmania major cyclic nucleotide-binding protein-like protein 0.0037 0.0102 1
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0037 0.0102 0.0081
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0384 0.0363
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0037 0.0102 0.017
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Mycobacterium leprae Conserved hypothetical protein 0.0037 0.0102 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0059 0.0216 0.0195
Loa Loa (eye worm) hypothetical protein 0.0024 0.0031 0.0619
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0031 0.307
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0102 1
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0037 0.0102 0.017
Brugia malayi N-terminal motif family protein 0.0037 0.0102 0.2238
Mycobacterium ulcerans transmembrane transport protein 0.0037 0.0102 1
Trypanosoma brucei cAMP response protein 1, putative 0.0037 0.0102 1
Echinococcus multilocularis hypothetical protein 0.0544 0.2765 0.275
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0031 0.307
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0387 0.1943 1
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0037 0.0102 0.2238
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0031 0.0283
Loa Loa (eye worm) hypothetical protein 0.006 0.0223 0.4396
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0037 0.0102 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0037 0.0102 0.0081
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0037 0.0102 0.0081
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0037 0.0102 1
Mycobacterium ulcerans regulatory protein 0.0037 0.0102 1
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0037 0.0102 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0037 0.0102 0.0081
Loa Loa (eye worm) voltage-gated calcium channel 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Echinococcus granulosus cGMP dependent protein kinase 0.0037 0.0102 0.0081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0384 0.0758
Loa Loa (eye worm) ryanodine receptor 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0059 0.0216 0.0195
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0059 0.0216 0.0195
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0054 0.0191 0.017
Echinococcus multilocularis hyperpolarization activated cyclic 0.0931 0.48 0.4789
Loa Loa (eye worm) hypothetical protein 0.0037 0.0102 0.2017
Loa Loa (eye worm) calcium channel 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Treponema pallidum cyclic nucleotide binding protein 0.0037 0.0102 0.5
Echinococcus granulosus geminin 0.0169 0.0795 0.0775
Leishmania major protein kinase, putative 0.0037 0.0102 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0031 0.1263
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0059 0.0216 0.4265
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0.0102 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0102 1
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0102 0.017
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0037 0.0102 0.0081
Echinococcus multilocularis expressed conserved protein 0.0037 0.0102 0.0081
Echinococcus granulosus short transient receptor potential channel 6 0.0082 0.0337 0.0316
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0031 0.307
Loa Loa (eye worm) hypothetical protein 0.0054 0.0191 0.3774
Leishmania major protein kinase A regulatory subunit, putative 0.0037 0.0102 1
Leishmania major hypothetical protein, unknown function 0.0037 0.0102 1
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0037 0.0102 1
Echinococcus granulosus TRP transient receptor potential channel 0.0054 0.0191 0.017
Loa Loa (eye worm) hypothetical protein 0.0024 0.0031 0.0619
Mycobacterium ulcerans hypothetical protein 0.0037 0.0102 1
Trypanosoma brucei protein kinase A regulatory subunit 0.0037 0.0102 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0037 0.0102 0.0081
Loa Loa (eye worm) voltage-dependent calcium channel 0.0022 0.0021 0.0417
Mycobacterium ulcerans hypothetical protein 0.0037 0.0102 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0082 0.0337 0.0316
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0037 0.0102 0.017
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0031 0.307
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0037 0.0102 1
Schistosoma mansoni hypothetical protein 0.0169 0.0795 0.1618
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0059 0.0216 0.0619
Trypanosoma cruzi protein kinase A regulatory subunit 0.0037 0.0102 1
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0037 0.0102 0.017
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0384 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Mycobacterium ulcerans transcriptional regulatory protein 0.0037 0.0102 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0031 0.0283
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0059 0.0216 0.0195
Leishmania major hypothetical protein, conserved 0.0037 0.0102 1
Brugia malayi Transient-receptor-potential like protein 0.0054 0.0191 0.4694
Loa Loa (eye worm) hypothetical protein 0.0032 0.0077 0.1526
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0.0102 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0102 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0384 0.0758
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0037 0.0102 0.017
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0037 0.0102 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0059 0.0216 0.0195
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0037 0.0102 0.0081
Leishmania major hypothetical protein, conserved 0.0037 0.0102 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0059 0.0216 0.4265
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0031 0.0283
Mycobacterium ulcerans hypothetical protein 0.0024 0.0031 0.307
Onchocerca volvulus 0.0037 0.0102 1
Treponema pallidum catabolite gene activator 0.0037 0.0102 0.5
Trypanosoma cruzi cAMP binding protein, putative 0.0037 0.0102 1
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0037 0.0102 0.0081
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0031 0.1263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0384 0.0758
Trypanosoma cruzi Flagellar Member 6 0.0037 0.0102 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1921 1 1
Trypanosoma brucei cAMP binding protein, putative 0.0037 0.0102 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0059 0.0216 0.0195
Echinococcus granulosus transient receptor potential gamma protein 0.0114 0.0507 0.0487
Schistosoma mansoni transient receptor potential channel 4 0.0114 0.0507 0.1016
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0059 0.0216 0.4265
Loa Loa (eye worm) voltage-gated potassium channel 0.0022 0.0021 0.0417
Leishmania major protein kinase, putative 0.0037 0.0102 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0059 0.0216 0.5381
Schistosoma mansoni transient receptor potential channel 0.0082 0.0337 0.066
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0059 0.0216 0.5381
Loa Loa (eye worm) hypothetical protein 0.0114 0.0507 1
Loa Loa (eye worm) ion channel NompC 0.0022 0.0021 0.0417
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0102 0.017
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.0216 0.0408
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0037 0.0102 0.017
Schistosoma mansoni transient receptor potential channel 0.0114 0.0507 0.1016
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.0216 0.0408
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0059 0.0216 0.5381
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.0216 0.0408
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0037 0.0102 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0059 0.0216 0.0195
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.0216 0.0408
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.0216 0.0408
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0931 0.48 1
Brugia malayi Egg laying defective protein 4 0.0037 0.0102 0.2238
Mycobacterium tuberculosis Conserved protein 0.0037 0.0102 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0031 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0037 0.0102 1
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0037 0.0102 0.017
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0031 0.5
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0037 0.0102 0.2238
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0037 0.0102 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0037 0.0102 0.0081
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0031 0.307
Echinococcus multilocularis transient receptor potential ion channel A 0.0092 0.0393 0.0373
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0102 0.017
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0037 0.0102 0.017
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0059 0.0216 0.4265
Loa Loa (eye worm) hypothetical protein 0.0024 0.0031 0.0619
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0037 0.0102 0.5
Echinococcus granulosus Ion_trans_N domain containing protein 0.0544 0.2765 0.275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0384 0.0363
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0037 0.0102 1
Echinococcus multilocularis geminin 0.0169 0.0795 0.0775
Echinococcus granulosus patatin phospholipase domain containing protein 0.0037 0.0102 0.0081
Echinococcus multilocularis transient receptor potential gamma protein 0.0114 0.0507 0.0487
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0037 0.0102 0.0081
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0037 0.0102 0.017
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0037 0.0102 1
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0037 0.0102 0.0081
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0059 0.0216 0.0408
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.0102 1
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0037 0.0102 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0384 0.7567
Echinococcus granulosus voltage gated potassium channel 0.0059 0.0216 0.0195
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0037 0.0102 0.017
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0059 0.0216 0.0408
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0037 0.0102 0.017
Echinococcus granulosus transient receptor potential ion channel A 0.0092 0.0393 0.0373
Echinococcus granulosus short transient receptor potential channel 6 0.0082 0.0337 0.0316
Echinococcus granulosus hyperpolarization activated cyclic 0.0931 0.48 0.4789
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.0102 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0931 0.48 0.4789
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0059 0.0216 0.4265
Echinococcus multilocularis short transient receptor potential channel 6 0.0082 0.0337 0.0316
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0059 0.0216 0.0408
Loa Loa (eye worm) AGC/PKG protein kinase 0.0037 0.0102 0.2017
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0031 0.307
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0037 0.0102 0.0081
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0931 0.48 0.4789
Trypanosoma cruzi cAMP response protein 1, putative 0.0037 0.0102 1
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0037 0.0102 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0037 0.0102 1
Schistosoma mansoni hypothetical protein 0.0169 0.0795 0.1618
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417
Echinococcus granulosus cGMP dependent protein kinase 1 0.0037 0.0102 0.0081
Echinococcus multilocularis hyperpolarization activated cyclic 0.0931 0.48 0.4789
Echinococcus multilocularis voltage gated potassium channel 0.0059 0.0216 0.0195
Echinococcus granulosus hyperpolarization activated cyclic 0.0931 0.48 0.4789
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0931 0.48 1
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0037 0.0102 1
Schistosoma mansoni hypothetical protein 0.0037 0.0102 0.017
Loa Loa (eye worm) hypothetical protein 0.0022 0.0021 0.0417

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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