Detailed information for compound 56155

Basic information

Technical information
  • TDR Targets ID: 56155
  • Name: (2S)-2-[bis(2-ethoxy-2-oxoethoxy)phosphorylme thylamino]-3-(4-phenylphenyl)propanoic acid
  • MW: 507.47 | Formula: C24H30NO9P
  • H donors: 2 H acceptors: 5 LogP: 0.65 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)COP(=O)(CN[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)OCC(=O)OCC
  • InChi: 1S/C24H30NO9P/c1-3-31-22(26)15-33-35(30,34-16-23(27)32-4-2)17-25-21(24(28)29)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21,25H,3-4,14-17H2,1-2H3,(H,28,29)/t21-/m0/s1
  • InChiKey: CGOMRYMVJFLWGG-NRFANRHFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[bis(2-ethoxy-2-oxo-ethoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoic acid
  • (2S)-2-[bis(2-ethoxy-2-keto-ethoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propionic 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
Mycobacterium tuberculosis Probable reductase 0.0106 0.2556 0.8837
Brugia malayi glutathione reductase 0.0046 0.103 0.306
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0081 0.1912 0.5833
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.2333 0.7157
Schistosoma mansoni hypothetical protein 0.0031 0.0628 0.0613
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0022 0.0413 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.2333 0.7154
Echinococcus granulosus glycoprotein Antigen 5 0.0081 0.1912 0.1899
Brugia malayi Trypsin family protein 0.0081 0.1912 0.5833
Brugia malayi CXXC zinc finger family protein 0.0028 0.0552 0.1558
Brugia malayi Carboxylesterase family protein 0.0132 0.3237 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Schistosoma mansoni ap endonuclease 0.0018 0.0306 0.029
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0428 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0022 0.0413 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0628 0.1796
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.2859 1
Trypanosoma brucei trypanothione reductase 0.0046 0.103 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.2859 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.1933 0.1921
Brugia malayi Carboxylesterase family protein 0.0022 0.0413 0.112
Echinococcus granulosus Mastin 0.0081 0.1912 0.1899
Echinococcus granulosus para nitrobenzyl esterase 0.0022 0.0413 0.0398
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0428 0.1878
Brugia malayi hypothetical protein 0.0081 0.1912 0.5833
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Echinococcus granulosus neuroligin 0.0022 0.0413 0.0398
Schistosoma mansoni hypothetical protein 0.0031 0.0628 0.0613
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0306 0.0699
Schistosoma mansoni hypothetical protein 0.0066 0.1544 0.153
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0251 0.0236
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Plasmodium falciparum thioredoxin reductase 0.0046 0.103 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0428 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1544 0.4671
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.103 0.2985
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0552 0.155
Loa Loa (eye worm) trypsin family protein 0.0081 0.1912 0.5829
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0022 0.0413 0.0398
Loa Loa (eye worm) hypothetical protein 0.0132 0.3237 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0428 0.2265
Loa Loa (eye worm) hypothetical protein 0.0132 0.3237 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0428 0.2265
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0628 0.0613
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0306 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0428 0.2265
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0306 0.0699
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.2556 0.8837
Loa Loa (eye worm) glutathione reductase 0.0046 0.103 0.3054
Brugia malayi Trypsin family protein 0.0081 0.1912 0.5833
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.103 0.1016
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Onchocerca volvulus 0.0028 0.0552 0.0915
Schistosoma mansoni hypothetical protein 0.0031 0.0628 0.0613
Schistosoma mansoni hypothetical protein 0.0081 0.1912 0.1899
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0.0413 0.0619
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Onchocerca volvulus 0.0081 0.1912 0.9859
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0628 0.0613
Loa Loa (eye worm) hypothetical protein 0.0097 0.2333 0.7154
Plasmodium vivax glutathione reductase, putative 0.0046 0.103 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1933 0.5896
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.1933 0.1921
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0081 0.1912 0.1899
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0413 0.0398
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0306 0.0776
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0413 0.0619
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0306 0.0699
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.3237 0.3227
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Schistosoma mansoni gliotactin 0.0022 0.0413 0.0398
Schistosoma mansoni cpg binding protein 0.0028 0.0552 0.0537
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.103 0.3054
Echinococcus granulosus enteropeptidase 0.0081 0.1912 0.1899
Brugia malayi Trypsin family protein 0.0081 0.1912 0.5833
Brugia malayi hypothetical protein 0.0022 0.0413 0.112
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0306 0.029
Echinococcus multilocularis glycoprotein Antigen 5 0.0081 0.1912 0.1899
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0628 0.1796
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.2556 0.8837
Echinococcus granulosus transmembrane protease serine 3 0.0081 0.1912 0.1899
Loa Loa (eye worm) carboxylesterase 0.0022 0.0413 0.1112
Onchocerca volvulus 0.0081 0.1912 0.9859
Echinococcus multilocularis BC026374 protein (S09 family) 0.0022 0.0413 0.0398
Onchocerca volvulus 0.0081 0.1912 0.9859
Onchocerca volvulus 0.0081 0.1933 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.3237 0.3227
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0306 0.029
Echinococcus multilocularis neuroligin 0.0022 0.0413 0.0398
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0413 0.0619
Echinococcus granulosus carboxylesterase 5A 0.0132 0.3237 0.3227
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0306 0.7405
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0306 0.0699
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.2556 0.8837
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0142 0.0268
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0428 0.2265
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.103 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0428 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0022 0.0413 0.0398
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.103 0.1016
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.103 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0306 0.3085
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Schistosoma mansoni hypothetical protein 0.0395 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Entamoeba histolytica hypothetical protein 0.0023 0.0428 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0413 0.0398
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.2556 0.8837
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0306 0.0784
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Leishmania major trypanothione reductase 0.0046 0.103 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0306 0.7405
Brugia malayi Carboxylesterase family protein 0.0132 0.3237 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0251 0.0236
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.2333 0.7157
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.2556 0.8753
Brugia malayi Carboxylesterase family protein 0.0022 0.0413 0.112
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Echinococcus granulosus BC026374 protein S09 family 0.0022 0.0413 0.0398
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0251 0.0236
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0251 0.0613
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0251 0.6087
Toxoplasma gondii exonuclease III APE 0.0018 0.0306 0.0579
Echinococcus granulosus cpg binding protein 0.0029 0.0593 0.0578
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0428 0.0676
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Toxoplasma gondii thioredoxin reductase 0.0046 0.103 0.8292
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.2556 0.8837
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0081 0.1912 0.1899
Mycobacterium ulcerans hypothetical protein 0.0081 0.1912 1
Loa Loa (eye worm) carboxylesterase 0.0132 0.3237 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.3237 0.3227
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0306 0.0699
Schistosoma mansoni cpg binding protein 0.0029 0.0593 0.0578
Brugia malayi Trypsin-like protease protein 5 0.0081 0.1912 0.5833
Brugia malayi Carboxylesterase family protein 0.0022 0.0413 0.112
Loa Loa (eye worm) hypothetical protein 0.0081 0.1912 0.5829
Echinococcus multilocularis cpg binding protein 0.0029 0.0593 0.0578
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0428 0.1878
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Echinococcus multilocularis acetylcholinesterase 0.0132 0.3237 0.3227
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0628 0.0613
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0306 0.0699
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.1544 0.4675
Plasmodium falciparum glutathione reductase 0.0046 0.103 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0628 0.1789
Echinococcus multilocularis dnaJ subfamily B 0.0395 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Schistosoma mansoni acetylcholinesterase 0.0022 0.0413 0.0398
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.119 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0306 0.3085
Schistosoma mansoni BC026374 protein (S09 family) 0.0022 0.0413 0.0398
Mycobacterium ulcerans carboxylesterase, LipT 0.0022 0.0413 0.0973
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0413 0.0398
Echinococcus multilocularis transmembrane protease serine 3 0.0081 0.1912 0.1899
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0428 0.1062
Schistosoma mansoni hypothetical protein 0.0081 0.1912 0.1899
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.1912 0.1899
Onchocerca volvulus 0.0081 0.1912 0.9859
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.3237 1
Schistosoma mansoni hypothetical protein 0.0031 0.0628 0.0613
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0081 0.1912 0.1899
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0628 0.0613
Loa Loa (eye worm) carboxylesterase 0.0022 0.0413 0.1112
Echinococcus multilocularis acetylcholinesterase 0.0132 0.3237 0.3227
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0251 0.6087
Schistosoma mansoni neuroligin 3 (S09 family) 0.0022 0.0413 0.0398
Echinococcus multilocularis GPCR, family 2 0.0031 0.0628 0.0613
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.3237 0.3227
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.2859 1
Schistosoma mansoni ap endonuclease 0.0018 0.0306 0.029
Echinococcus multilocularis enteropeptidase 0.0081 0.1912 0.1899
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0142 0.0268
Echinococcus multilocularis Mastin 0.0081 0.1912 0.1899
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0628 0.1789
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1352 0.1338
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0081 0.1912 0.1899
Brugia malayi Carboxylesterase family protein 0.0022 0.0413 0.112
Schistosoma mansoni cpg binding protein 0.0029 0.0593 0.0578
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0306 0.0209
Schistosoma mansoni cercarial elastase (S01 family) 0.0081 0.1912 0.1899
Brugia malayi Trypsin family protein 0.0081 0.1912 0.5833
Brugia malayi Thioredoxin reductase 0.0046 0.103 0.306
Onchocerca volvulus 0.0081 0.1912 0.9859
Echinococcus granulosus GPCR family 2 0.0031 0.0628 0.0613
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.1933 0.59
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0428 0.1062
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.2859 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0413 0.1112
Echinococcus multilocularis para nitrobenzyl esterase 0.0022 0.0413 0.0398
Onchocerca volvulus 0.0081 0.1912 0.9859
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.1933 0.1921
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0306 0.0328

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1.1 uM Concentration required to inhibit the activity against neutral endopeptidase generated in plasma after oral administration of 30 mg/kg at 1 hr interval during 6 hrs, in an Ex vivo assay ChEMBL. No reference
Activity (functional) = 1.1 uM Concentration required to inhibit the activity against neutral endopeptidase generated in plasma after oral administration of 30 mg/kg at 1 hr interval during 6 hrs, in an Ex vivo assay ChEMBL. No reference
AUC (ADMET) = 4 Area under the curve of the compound in plasma after oral administration of 30 mg/kg at 1 hr interval during 6 hrs in rats(0-5) ChEMBL. No reference

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

No literature references available for this target.

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