Detailed information for compound 253581

Basic information

Technical information
  • TDR Targets ID: 253581
  • Name: [[1-[(3-decoxy-3-oxopropyl)amino]-1-oxo-3-(4- phenylphenyl)propan-2-yl]amino]methylphosphon ic acid
  • MW: 546.635 | Formula: C29H43N2O6P
  • H donors: 4 H acceptors: 5 LogP: 3.07 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCOC(=O)CCNC(=O)C(Cc1ccc(cc1)c1ccccc1)NCP(=O)(O)O
  • InChi: 1S/C29H43N2O6P/c1-2-3-4-5-6-7-8-12-21-37-28(32)19-20-30-29(33)27(31-23-38(34,35)36)22-24-15-17-26(18-16-24)25-13-10-9-11-14-25/h9-11,13-18,27,31H,2-8,12,19-23H2,1H3,(H,30,33)(H2,34,35,36)
  • InChiKey: DCLCDQMUGHFQPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[2-[(3-decoxy-3-oxo-propyl)amino]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]amino]methylphosphonic acid
  • [[2-[(3-decoxy-3-oxopropyl)amino]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]amino]methylphosphonic acid
  • [[1-[(3-decoxy-3-oxo-propyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]methylphosphonic acid
  • [[2-[(3-decoxy-3-keto-propyl)amino]-2-keto-1-(4-phenylbenzyl)ethyl]amino]methylphosphonic acid

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
Plasmodium vivax acyl-CoA synthetase, putative 0.0043 0.0147 0.3292
Schistosoma mansoni hypothetical protein 0.0368 0.3029 0.4185
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167 0.1247 0.1228
Plasmodium falciparum acyl-CoA synthetase 0.0043 0.0147 0.3292
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0447 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0022 0.0009
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0105 0.0083
Loa Loa (eye worm) hypothetical protein 0.0121 0.084 0.5334
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0058 0.0276 0.4312
Brugia malayi Probable ClpP-like protease 0.0077 0.0447 0.277
Brugia malayi AMP-binding enzyme family protein 0.0058 0.0276 0.1659
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Brugia malayi latrophilin 2 splice variant baaae 0.0083 0.05 0.3116
Brugia malayi AMP-binding enzyme family protein 0.0058 0.0276 0.1659
Giardia lamblia Kinesin-5 0.0055 0.0252 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0276 0.1659
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 0.0816
Plasmodium vivax kinesin-5 0.0055 0.0252 0.5646
Schistosoma mansoni serine-rich repeat protein 0.0086 0.0531 0.0708
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0022 0.0492
Echinococcus granulosus lamin dm0 0.0033 0.0056 0.0043
Leishmania major 4-coumarate:coa ligase-like protein 0.0058 0.0276 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0058 0.0276 1
Echinococcus granulosus GPCR family 2 0.0038 0.0105 0.0093
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0447 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0058 0.0276 0.4312
Schistosoma mansoni hypothetical protein 0.0038 0.0105 0.0116
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0056 0.0221
Onchocerca volvulus 0.0169 0.1263 0.6966
Brugia malayi TAR-binding protein 0.0154 0.1131 0.7231
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0105 0.0083
Schistosoma mansoni hypothetical protein 0.0038 0.0105 0.0116
Loa Loa (eye worm) RNA binding protein 0.0154 0.1131 0.7231
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0056 0.0221
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 0.0816
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0212 0.5712
Loa Loa (eye worm) hypothetical protein 0.0169 0.1263 0.8089
Loa Loa (eye worm) TAR-binding protein 0.0154 0.1131 0.7231
Loa Loa (eye worm) kinesin-like protein KLP2 0.0055 0.0252 0.1502
Brugia malayi Pre-SET motif family protein 0.0202 0.1556 1
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0212 0.02
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0058 0.0276 0.4312
Loa Loa (eye worm) hypothetical protein 0.0074 0.0421 0.2603
Schistosoma mansoni hypothetical protein 0.0038 0.0105 0.0116
Leishmania major 4-coumarate:coa ligase-like protein 0.0058 0.0276 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0447 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0105 0.0093
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0056 0.0221
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0056 0.0221
Onchocerca volvulus 0.023 0.1804 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 0.0816
Onchocerca volvulus 0.0033 0.0056 0.019
Echinococcus multilocularis GPCR, family 2 0.0038 0.0105 0.0083
Schistosoma mansoni hypothetical protein 0.0086 0.0531 0.0708
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0058 0.0276 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0154 0.1131 0.7231
Mycobacterium ulcerans hypothetical protein 0.0058 0.0276 0.4312
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0058 0.0276 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0105 0.0116
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.1556 1
Echinococcus multilocularis musashi 0.0033 0.0056 0.0034
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0212 0.019
Schistosoma mansoni hypothetical protein 0.0083 0.05 0.0665
Schistosoma mansoni tar DNA-binding protein 0.0154 0.1131 0.1544
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0447 0.0435
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0212 0.4744
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0105 0.0543
Onchocerca volvulus 0.0033 0.0056 0.019
Toxoplasma gondii kinesin motor domain-containing protein 0.0055 0.0252 0.5646
Echinococcus granulosus tar DNA binding protein 0.0154 0.1131 0.112
Loa Loa (eye worm) hypothetical protein 0.0077 0.0447 0.277
Mycobacterium ulcerans acyl-CoA synthetase 0.0058 0.0276 0.4312
Schistosoma mansoni lamin 0.0033 0.0056 0.0047
Brugia malayi RNA binding protein 0.0154 0.1131 0.7231
Trichomonas vaginalis set domain proteins, putative 0.023 0.1804 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0051 0.0186
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167 0.1247 0.1236
Brugia malayi Kinesin motor domain containing protein 0.0055 0.0252 0.1502
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0121 0.084 0.5334
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Echinococcus granulosus kinesin family 1 0.0423 0.3516 0.3508
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 0.0816
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0276 1
Brugia malayi RNA recognition motif domain containing protein 0.0154 0.1131 0.7231
Plasmodium falciparum kinesin-5 0.0055 0.0252 0.5646
Brugia malayi Cache domain containing protein 0.0074 0.0421 0.2603
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0447 0.0426
Echinococcus multilocularis microtubule associated protein 2 0.0839 0.7208 0.7201
Brugia malayi Calcitonin receptor-like protein seb-1 0.0121 0.084 0.5334
Schistosoma mansoni tar DNA-binding protein 0.0154 0.1131 0.1544
Schistosoma mansoni kinesin eg-5 0.0055 0.0252 0.0321
Mycobacterium ulcerans acyl-CoA synthetase 0.0058 0.0276 0.4312
Echinococcus granulosus microtubule associated protein 2 0.0839 0.7208 0.7204
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0367 0.3024 0.3009
Schistosoma mansoni microtubule-associated protein tau 0.0839 0.7208 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0105 0.0543
Echinococcus granulosus voltage dependent calcium channel subunit 0.0367 0.3024 0.3016
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 0.0816
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0105 0.0543
Echinococcus granulosus intermediate filament protein 0.0033 0.0056 0.0043
Schistosoma mansoni cellular tumor antigen P53 0.0169 0.1263 0.1727
Schistosoma mansoni intermediate filament proteins 0.0033 0.0056 0.0047
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0058 0.0276 0.6184
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0058 0.0276 0.4312
Echinococcus multilocularis lamin dm0 0.0033 0.0056 0.0034
Brugia malayi intermediate filament protein 0.0033 0.0056 0.0221
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0043 0.0147 0.139
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0121 0.084 0.5334
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0105 0.0543
Loa Loa (eye worm) hypothetical protein 0.0058 0.0276 0.1659
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0105 0.0093
Echinococcus multilocularis tar DNA binding protein 0.0154 0.1131 0.1112
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0058 0.0276 0.4312
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0212 0.5712
Entamoeba histolytica acyl-coA synthetase, putative 0.0058 0.0276 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.016 0.1187 0.1621
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0447 1
Onchocerca volvulus 0.0058 0.0276 0.1428
Schistosoma mansoni tar DNA-binding protein 0.0154 0.1131 0.1544
Echinococcus multilocularis tumor protein p63 0.1153 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0447 1
Schistosoma mansoni tar DNA-binding protein 0.0154 0.1131 0.1544
Schistosoma mansoni tar DNA-binding protein 0.0154 0.1131 0.1544
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0081 0.0482 0.064
Loa Loa (eye worm) hypothetical protein 0.0083 0.05 0.3116
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0058 0.0276 0.6184
Echinococcus multilocularis kinesin family 1 0.0423 0.3516 0.3502
Echinococcus multilocularis lamin 0.0033 0.0056 0.0034
Echinococcus granulosus lamin 0.0033 0.0056 0.0043
Plasmodium vivax SET domain protein, putative 0.0029 0.0022 0.0492
Brugia malayi AMP-binding enzyme family protein 0.0058 0.0276 0.1659
Schistosoma mansoni lamin 0.0033 0.0056 0.0047
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0447 0.0592
Loa Loa (eye worm) hypothetical protein 0.0058 0.0276 0.1659
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0276 1

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) ND 0 Ratio of maximum plasma concentration (C) measured ex vivo to that of IC50 of (10a or 10c) in rat treated intravenously with 10 mg/kg; ND=Not detected ChEMBL. 8120868

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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