Detailed information for compound 57126

Basic information

Technical information
  • TDR Targets ID: 57126
  • Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dih ydro-3H-1-benzazepin-3-yl]amino]-4-methylsulf anylbutanoic acid
  • MW: 366.432 | Formula: C17H22N2O5S
  • H donors: 3 H acceptors: 5 LogP: -0.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2
  • InChi: 1S/C17H22N2O5S/c1-25-9-8-13(17(23)24)18-12-7-6-11-4-2-3-5-14(11)19(16(12)22)10-15(20)21/h2-5,12-13,18H,6-10H2,1H3,(H,20,21)(H,23,24)/t12-,13-/m0/s1
  • InChiKey: AOIGNBXQHAONIJ-STQMWFEESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[[(3S)-1-(carboxymethyl)-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(methylthio)butyric acid

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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1063 0.1876 0.0009
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.2097 0.3769 1
Toxoplasma gondii hypothetical protein 0.1502 0.268 0.1489
Schistosoma mansoni P2X receptor subunit 0.0279 0.0437 0.0431
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.1036 0.1825 0.1825
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2563 0.4624 0.373
Loa Loa (eye worm) hypothetical protein 0.293 0.5297 0.5297
Plasmodium falciparum GAF domain-related protein, putative 0.1502 0.268 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1502 0.268 0.5
Mycobacterium leprae conserved hypothetical protein 0.1502 0.268 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.1061 0.1871 0.1865
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2563 0.4624 0.373
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.5496 1 1
Loa Loa (eye worm) hypothetical protein 0.2659 0.4799 0.4799
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1061 0.1871 0.1871
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.2097 0.3769 0.3765
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Schistosoma mansoni P2X receptor subunit 0.0279 0.0437 0.0431
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1061 0.1871 0.1871
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2097 0.3769 0.3769
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.293 0.5297 0.5297
Mycobacterium ulcerans putative regulatory protein 0.1502 0.268 0.5
Trichomonas vaginalis conserved hypothetical protein 0.4027 0.7308 0.7366
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.5088 0.9252 1
Schistosoma mansoni P2X receptor subunit 0.0279 0.0437 0.0431
Toxoplasma gondii GAF domain-containing protein 0.1502 0.268 0.1489
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1036 0.1825 0.1825
Trichomonas vaginalis conserved hypothetical protein 0.4027 0.7308 0.7366
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Loa Loa (eye worm) hypothetical protein 0.3719 0.6743 0.6743
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.1061 0.1871 0.1871
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.3586 0.6499 0.627
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2097 0.3769 0.3769
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.3586 0.6499 0.627
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Loa Loa (eye worm) PDE1B protein 0.5496 1 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.5088 0.9252 0.9252
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1061 0.1871 0.1871
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.2563 0.4624 0.4624
Loa Loa (eye worm) hypothetical protein 0.1502 0.268 0.268
Trypanosoma brucei cAMP-specific phosphodiesterase 0.5088 0.9252 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Loa Loa (eye worm) hypothetical protein 0.1061 0.1871 0.1871
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2097 0.3769 0.3769
Toxoplasma gondii hypothetical protein 0.1502 0.268 0.1489
Echinococcus granulosus p2X purinoceptor 4 0.0279 0.0437 0.0437
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1036 0.1825 0.1825
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.5088 0.9252 0.9252
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.1299 0.1299
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.1061 0.1871 0.1871
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.2563 0.4624 0.4624
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1061 0.1871 0.1871
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2563 0.4624 0.373
Echinococcus multilocularis p2X purinoceptor 4 0.0279 0.0437 0.0437
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Trichomonas vaginalis conserved hypothetical protein 0.1502 0.268 0.1097
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Mycobacterium ulcerans putative regulatory protein 0.1502 0.268 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.1299 0.1299
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Loa Loa (eye worm) hypothetical protein 0.2097 0.3769 0.3769
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2097 0.3769 0.3769
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.1061 0.1871 0.1871
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5088 0.9252 1
Plasmodium vivax hypothetical protein, conserved 0.1502 0.268 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.2099 0.3774 0.3501
Trichomonas vaginalis conserved hypothetical protein 0.4027 0.7308 0.7366
Echinococcus granulosus p2X purinoceptor 4 0.0279 0.0437 0.0437
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Schistosoma mansoni P2X receptor subunit 0.0279 0.0437 0.0431
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1061 0.1871 0.1871
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5088 0.9252 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.3719 0.6743 0.6743
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1061 0.1871 0.1865
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.1061 0.1871 0.1871
Echinococcus multilocularis p2X purinoceptor 4 0.0279 0.0437 0.0437
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.2563 0.4624 0.4624
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.5088 0.9252 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1502 0.268 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.5088 0.9252 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.5496 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0279 0.0437 0.0437
Echinococcus granulosus p2X purinoceptor 4 0.0279 0.0437 0.0437
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.5496 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.5088 0.9252 0.9251
Trichomonas vaginalis conserved hypothetical protein 0.5088 0.9252 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.1502 0.268 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.3586 0.6499 0.627
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.293 0.5297 0.5293
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1036 0.1825 0.1825
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5088 0.9252 1
Toxoplasma gondii hypothetical protein 0.4027 0.7308 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.5 nM In vitro inhibitory activity against Angiotensin I converting enzyme ChEMBL. 2999394
IC50 (binding) = 6.5 nM In vitro inhibitory activity against Angiotensin I converting enzyme ChEMBL. 2999394

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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