Detailed information for compound 48495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.566 | Formula: C27H37N2O6P
  • H donors: 3 H acceptors: 5 LogP: 0.53 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)c1ccccc1)OP(=O)(CCCCc1ccccc1)O
  • InChi: 1S/C27H37N2O6P/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24-,25-/m0/s1
  • InChiKey: UFLPIELGAQYNCT-SDHOMARFSA-N  


Substructure search Similarity search

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
Oryctolagus cuniculus Angiotensin-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
Leishmania major thymidine kinase, putative 0.0494 0.3229 1
Trypanosoma brucei thymidine kinase 0.0494 0.3229 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0894 1
Echinococcus granulosus lamin 0.0029 0.0092 0.0112
Schistosoma mansoni hypothetical protein 0.0052 0.0243 0.0415
Schistosoma mansoni ap endonuclease 0.0039 0.0159 0.0247
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0159 0.2167
Schistosoma mansoni lamin 0.0029 0.0092 0.0112
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0762 0.5038 1
Echinococcus granulosus thymidine kinase 0.0762 0.5038 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0105 0.0605 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0159 0.0386
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0159 0.0159
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0159 0.0213
Schistosoma mansoni thyroid hormone receptor 0.0136 0.0812 0.1552
Echinococcus multilocularis lamin dm0 0.0029 0.0092 0.0097
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0148 0.0894 0.2689
Echinococcus multilocularis thymidine kinase 0.0762 0.5038 0.863
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.3229 1
Loa Loa (eye worm) thymidylate synthase 0.0105 0.0605 0.0605
Brugia malayi hypothetical protein 0.005 0.0232 0.0232
Giardia lamblia Thymidine kinase 0.0494 0.3229 1
Mycobacterium ulcerans thymidylate synthase 0.0105 0.0605 1
Chlamydia trachomatis dihydrofolate reductase 0.0043 0.0184 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.0744 0.1222
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0159 0.2167
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0043 0.0184 0.2607
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0159 0.0247
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0092 0.0092
Echinococcus granulosus lamin dm0 0.0029 0.0092 0.0112
Trypanosoma cruzi thymidine kinase, putative 0.0494 0.3229 1
Brugia malayi dihydrofolate reductase family protein 0.0043 0.0184 0.0184
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0159 0.0386
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0036 0.0036
Schistosoma mansoni intermediate filament proteins 0.0029 0.0092 0.0112
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.0605 1
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.3229 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0148 0.0894 1
Echinococcus granulosus thymidine kinase 0.0762 0.5038 1
Schistosoma mansoni lamin 0.0029 0.0092 0.0112
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.0812 0.134
Trypanosoma cruzi thymidine kinase, putative 0.0494 0.3229 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0148 0.0894 0.2689
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0159 0.0159
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0148 0.0894 0.2689
Echinococcus multilocularis thymidine kinase 0.0762 0.5038 0.863
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0092 0.0092
Brugia malayi intermediate filament protein 0.0029 0.0092 0.0092
Brugia malayi Dihydrofolate reductase 0.0043 0.0184 0.0184
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0036 0.0036
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0043 0.0184 0.2607
Echinococcus multilocularis dihydrofolate reductase 0.0043 0.0184 0.0256
Trichomonas vaginalis thymidine kinase, putative 0.0494 0.3229 1
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0159 0.0386
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.088 0.5832 1
Onchocerca volvulus 0.0105 0.0605 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.0605 0.1138
Loa Loa (eye worm) dihydrofolate reductase 0.0043 0.0184 0.0184
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0092 0.0092
Giardia lamblia Deoxynucleoside kinase 0.0376 0.2435 0.7513
Echinococcus granulosus dihydrofolate reductase 0.0043 0.0184 0.0297
Echinococcus multilocularis thymidylate synthase 0.0105 0.0605 0.0982
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0159 0.0386
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1497 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0092 0.0092
Echinococcus multilocularis musashi 0.0029 0.0092 0.0097
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0894 1
Schistosoma mansoni hypothetical protein 0.0126 0.0744 0.1416
Brugia malayi thymidylate synthase 0.0105 0.0605 0.0605
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0088 0.0088
Schistosoma mansoni dihydrofolate reductase 0.0043 0.0184 0.0297
Echinococcus multilocularis transfer RNA-Ile 0.0762 0.5038 0.863
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.0744 0.1416
Schistosoma mansoni ap endonuclease 0.0039 0.0159 0.0247
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0159 0.0386
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0159 0.0386
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0232 0.0616
Schistosoma mansoni thyroid hormone receptor 0.0136 0.0812 0.1552
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0159 0.5
Echinococcus granulosus intermediate filament protein 0.0029 0.0092 0.0112
Echinococcus multilocularis lamin 0.0029 0.0092 0.0097
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0159 0.0386
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0159 0.0386
Mycobacterium tuberculosis Hypothetical protein 0.005 0.0232 0.3455
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0036 0.0036
Entamoeba histolytica thymidine kinase, putative 0.0494 0.3229 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0232 0.0616
Schistosoma mansoni thymidine kinase 0.0762 0.5038 1
Echinococcus granulosus thymidylate synthase 0.0105 0.0605 0.1138
Loa Loa (eye worm) hypothetical protein 0.0021 0.0036 0.0036

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.037 uM kg-1 In vivo dose required to produce 50% inhibition against angiotensin I in normotensive rat after intravenous administration ChEMBL. 2329568
ED50 (functional) = 0.037 uM kg-1 In vivo dose required to produce 50% inhibition against angiotensin I in normotensive rat after intravenous administration ChEMBL. 2329568
I50 (binding) = 3.5 nM Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippurylhistidylleucine as substrate ChEMBL. 2329568
IC50 (functional) = 9.88 Inhibitory activity against angiotensin converting enzyme (ACE) ChEMBL. 8360884
IC50 (binding) = 3.5 nM Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippurylhistidylleucine as substrate ChEMBL. 2329568
Inhibition (functional) = 58 % In vivo oral activity in normotensive rat and percent maximal inhibition of the angiotensin I pressor response ChEMBL. 2329568
Inhibition (functional) = 58 % In vivo oral activity in normotensive rat and percent maximal inhibition of the angiotensin I pressor response ChEMBL. 2329568
Log IC50 (functional) = 9.88 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

Bibliographic References

2 literature references were collected for this gene.

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