Detailed information for compound 130285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.391 | Formula: C18H27N2O6P
  • H donors: 3 H acceptors: 5 LogP: -1.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COP(=O)(C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1)O
  • InChi: 1S/C18H27N2O6P/c1-13(17(21)20-12-6-9-15(20)18(22)23)19-16(27(24,25)26-2)11-10-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3,(H,22,23)(H,24,25)/t13-,15-,16?/m0/s1
  • InChiKey: HIPGEDJGPPKXTE-JFXOEICMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin I converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988

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) transcription factor SMAD2 0.0241 0.0473 0.0473
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Echinococcus granulosus acetylcholinesterase 0.0136 0.0228 0.1103
Plasmodium vivax amine transporter, putative 0.0156 0.0273 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0062 0.0054 0.0054
Echinococcus granulosus MAM 0.026 0.0518 0.2508
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0658 0.1453 0.1453
Loa Loa (eye worm) hypothetical protein 0.0136 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0185 0.0342 0.0342
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.004 0.0002 0.5
Echinococcus granulosus insulin receptor 0.0791 0.1766 0.8552
Echinococcus granulosus arachidonate 5 lipoxygenase 0.012 0.0189 0.0915
Schistosoma mansoni sodium-dependent amino acid transporter 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.0136 0.0228 0.0228
Echinococcus granulosus twitchin 0.005 0.0024 0.0115
Echinococcus granulosus epidermal growth factor receptor 0.0367 0.077 0.3728
Brugia malayi hypothetical protein 0.026 0.0518 0.0518
Echinococcus multilocularis epidermal growth factor receptor 0.0367 0.077 0.3728
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0156 0.0273 0.0273
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0919 0.2065 0.2065
Loa Loa (eye worm) TK/ALK protein kinase 0.219 0.505 0.505
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.004 0.0002 0.001
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.004 0.0002 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Brugia malayi Carboxylesterase family protein 0.0136 0.0228 0.0228
Echinococcus granulosus epidermal growth factor receptor 0.0367 0.077 0.3728
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0082 0.0101 0.0101
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0919 0.2065 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0156 0.0273 0.0273
Loa Loa (eye worm) TK/EGFR protein kinase 0.0367 0.077 0.077
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0156 0.0273 0.0273
Echinococcus granulosus roundabout 2 0.0062 0.0054 0.0261
Loa Loa (eye worm) TK/INSR protein kinase 0.0791 0.1766 0.1766
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Brugia malayi Furin-like cysteine rich region family protein 0.0367 0.077 0.077
Brugia malayi Carboxylesterase family protein 0.0136 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Schistosoma mansoni hypothetical protein 0.026 0.0518 0.2508
Onchocerca volvulus 0.026 0.0518 0.25
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0156 0.0273 0.0273
Echinococcus multilocularis acetylcholinesterase 0.0136 0.0228 0.1103
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0136 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0082 0.0101 0.0488
Loa Loa (eye worm) hypothetical protein 0.026 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Echinococcus granulosus lysine specific histone demethylase 1A 0.0089 0.0116 0.056
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0116 0.0114
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0722 0.1604 1
Loa Loa (eye worm) hypothetical protein 0.026 0.0518 0.0518
Echinococcus granulosus acetylcholinesterase 0.0136 0.0228 0.1103
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0082 0.0101 0.0488
Schistosoma mansoni lipoxygenase 0.0084 0.0104 0.0504
Echinococcus multilocularis epidermal growth factor receptor 0.0367 0.077 0.3728
Echinococcus multilocularis acetylcholinesterase 0.0136 0.0228 0.1103
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0156 0.0273 0.1324
Brugia malayi Serine protease Z688.6 precursor 0.004 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0062 0.0054 0.0054
Onchocerca volvulus Putative nachr subunit 0.0082 0.0101 0.0478
Loa Loa (eye worm) hypothetical protein 0.0052 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0185 0.0342 0.0342
Brugia malayi SWIRM domain containing protein 0.0089 0.0116 0.0116
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1742 0.3999 0.3999
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0156 0.0273 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0156 0.0273 0.1324
Schistosoma mansoni tyrosine kinase 0.0348 0.0724 0.3505
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0791 0.1766 0.8552
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0797 0.1778 0.8614
Toxoplasma gondii hypothetical protein 0.0156 0.0273 1
Loa Loa (eye worm) norepinephrine transporter 0.0919 0.2065 0.2065
Onchocerca volvulus 0.0156 0.0273 0.1315
Onchocerca volvulus 0.0156 0.0273 0.1315
Loa Loa (eye worm) hypothetical protein 0.0082 0.0101 0.0101
Onchocerca volvulus 0.0089 0.0116 0.055
Plasmodium falciparum transporter, putative 0.0156 0.0273 1
Echinococcus multilocularis serotonin transporter 0.0919 0.2065 1
Schistosoma mansoni amine oxidase 0.0089 0.0116 0.056
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0634 0.1395 1
Toxoplasma gondii hypothetical protein 0.0156 0.0273 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0185 0.0342 0.1656
Schistosoma mansoni lipoxygenase 0.012 0.0189 0.0915
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0722 0.1604 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Loa Loa (eye worm) carboxylesterase 0.0136 0.0228 0.0228
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.0185 0.0342 0.0342
Schistosoma mansoni tyrosine kinase 0.0367 0.077 0.3728
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.004 0.0002 0.001
Echinococcus multilocularis protoporphyrinogen oxidase 0.0089 0.0116 0.056
Echinococcus granulosus carboxylesterase 5A 0.0136 0.0228 0.1103
Schistosoma mansoni tyrosine kinase 0.0791 0.1766 0.8552
Brugia malayi MH2 domain containing protein 0.0241 0.0473 0.0473
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0156 0.0273 0.1324
Schistosoma mansoni nephrin 0.005 0.0024 0.0115
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0082 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Plasmodium vivax hypothetical protein, conserved 0.0156 0.0273 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.1742 0.3999 0.3999
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0156 0.0273 0.0273
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0089 0.0116 0.056
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0002 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.1742 0.3999 0.3999
Schistosoma mansoni tyrosine kinase 0.0791 0.1766 0.8552
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0919 0.2065 0.2065
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0089 0.0116 0.056
Loa Loa (eye worm) hypothetical protein 0.0919 0.2065 0.2065
Brugia malayi hypothetical protein 0.0089 0.0116 0.0116
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Schistosoma mansoni sodium/chloride dependent transporter 0.0156 0.0273 0.1324
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.0473 0.0473
Schistosoma mansoni tyrosine kinase 0.0367 0.077 0.3728
Brugia malayi Serine protease Z688.6 precursor 0.004 0.0002 0.0002
Echinococcus granulosus neuroglian 0.005 0.0024 0.0115
Echinococcus granulosus sodium and chloride dependent glycine 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0156 0.0273 0.0273
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0082 0.0101 0.0488
Giardia lamblia Serine peptidase, putative 0.004 0.0002 0.5
Echinococcus multilocularis 0.0089 0.0116 0.056
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.004 0.0002 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0367 0.077 0.3728
Echinococcus multilocularis roundabout 2 0.0062 0.0054 0.0261
Loa Loa (eye worm) solute carrier family 6 member 4 0.0919 0.2065 0.2065
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0156 0.0273 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0052 0.003 0.0147
Echinococcus multilocularis neuroglian 0.005 0.0024 0.0115
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0156 0.0273 0.1324
Echinococcus multilocularis sodium and chloride dependent glycine 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.1742 0.3999 0.3999
Plasmodium falciparum amino acid transporter, putative 0.0156 0.0273 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.004 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0116 0.0116
Treponema pallidum sodium- and chloride- dependent transporter 0.0919 0.2065 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.4297 1 0.5
Loa Loa (eye worm) hypothetical protein 0.191 0.4393 0.4393
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0089 0.0116 0.056
Trypanosoma cruzi C-8 sterol isomerase, putative 0.4297 1 1
Giardia lamblia Thymus-specific serine protease precursor 0.004 0.0002 0.5
Schistosoma mansoni hypothetical protein 0.0334 0.0692 0.3353
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0002 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Echinococcus multilocularis 0.0102 0.0146 0.0707
Schistosoma mansoni tyrosine kinase 0.0348 0.0724 0.3505
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0089 0.0116 0.4183
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0185 0.0342 0.1656
Echinococcus multilocularis insulin receptor 0.0791 0.1766 0.8552
Schistosoma mansoni amine oxidase 0.0089 0.0116 0.056
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.1666 0.1666
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.0273
Loa Loa (eye worm) serotonin transporter b 0.0919 0.2065 0.2065
Leishmania major C-8 sterol isomerase-like protein 0.4297 1 1
Brugia malayi Protein kinase domain containing protein 0.0444 0.0949 0.0949
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.1666 0.1666
Loa Loa (eye worm) hypothetical protein 0.2196 0.5066 0.5066
Loa Loa (eye worm) hypothetical protein 0.0424 0.0903 0.0903
Brugia malayi Serine carboxypeptidase S28 family protein 0.0185 0.0342 0.0342
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0082 0.0101 0.0488
Echinococcus granulosus geminin 0.0334 0.0692 0.3353
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0156 0.0273 1
Onchocerca volvulus 0.0586 0.1283 0.6213
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0156 0.0273 1
Schistosoma mansoni cell adhesion molecule 0.0052 0.003 0.0147
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0082 0.0101 0.0488
Schistosoma mansoni hypothetical protein 0.026 0.0518 0.2508
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Brugia malayi hypothetical protein 0.0156 0.0273 0.0273
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.004 0.0002 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0791 0.1766 0.8552
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0116 0.0114
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0185 0.0342 0.1656
Schistosoma mansoni sodium/chloride dependent transporter 0.0156 0.0273 0.1324
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0156 0.0273 0.1324
Brugia malayi Protein kinase domain containing protein 0.0791 0.1766 0.1766
Loa Loa (eye worm) hypothetical protein 0.026 0.0518 0.0518
Onchocerca volvulus 0.026 0.0518 0.25
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0089 0.0116 0.5
Onchocerca volvulus 0.0156 0.0273 0.1315
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0156 0.0273 0.1324
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Schistosoma mansoni tyrosine kinase 0.0043 0.0007 0.0035
Echinococcus granulosus sodium and chloride dependent glycine 0.0156 0.0273 0.1324
Loa Loa (eye worm) hypothetical protein 0.0297 0.0605 0.0605
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.004 0.0002 0.001
Schistosoma mansoni hypothetical protein 0.0334 0.0692 0.3353
Echinococcus multilocularis geminin 0.0334 0.0692 0.3353
Schistosoma mansoni tyrosine kinase 0.0367 0.077 0.3728
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0156 0.0273 0.1324
Echinococcus multilocularis sodium and chloride dependent glycine 0.0156 0.0273 0.1324
Brugia malayi Protein kinase domain containing protein 0.219 0.5052 0.5052
Toxoplasma gondii histone lysine-specific demethylase 0.0089 0.0116 0.4183
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0082 0.0101 0.0488
Echinococcus multilocularis carboxylesterase 5A 0.0136 0.0228 0.1103
Schistosoma mansoni tyrosine kinase 0.0348 0.0724 0.3505
Loa Loa (eye worm) hypothetical protein 0.4297 1 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0089 0.0116 0.0116
Brugia malayi hypothetical protein 0.0297 0.0605 0.0605
Loa Loa (eye worm) hypothetical protein 0.004 0.0002 0.0002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0658 0.1453 0.1453
Schistosoma mansoni sodium/chloride dependent transporter 0.0919 0.2065 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.0228 0.1103
Onchocerca volvulus 0.0919 0.2065 1
Onchocerca volvulus Tyrosine kinase homolog 0.0616 0.1353 0.6551
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.004 0.0002 0.5
Onchocerca volvulus 0.0297 0.0605 0.2921
Echinococcus granulosus expressed protein 0.038 0.0799 0.3869
Loa Loa (eye worm) hypothetical protein 0.0919 0.2065 0.2065
Echinococcus multilocularis MAM 0.026 0.0518 0.2508
Echinococcus granulosus serotonin transporter 0.0919 0.2065 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 0.0189 0.0915
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.004 0.0002 0.5
Echinococcus multilocularis expressed protein 0.038 0.0799 0.3869
Echinococcus granulosus lysine specific histone demethylase 1A 0.0089 0.0116 0.056

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.36 Inhibitory activity against angiotensin converting enzyme (ACE) ChEMBL. 8360884
Log IC50 (functional) = 6.36 Inhibitory activity against angiotensin converting enzyme (ACE) ChEMBL. 8360884

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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