Detailed information for compound 310268

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.5 | Formula: C25H28N2O5
  • H donors: 1 H acceptors: 4 LogP: 2.75 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C25H28N2O5/c1-32-25(31)21-13-8-16-27(21)23(29)15-14-22(28)20(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,20-21H,8,13-17H2,1H3,(H,26,30)/t20?,21-/m0/s1
  • InChiKey: DKIMDRWUHPPJGD-LBAQZLPGSA-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 2 Starlite/ChEMBL References
Homo sapiens angiotensin I converting enzyme References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Brugia malayi 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
Echinococcus granulosus RNA directed DNA polymerase 0.1197 0.4415 0.4415
Echinococcus granulosus protein kinase C gamma type 0.1622 0.7835 0.7835
Onchocerca volvulus 0.1005 0.2864 0.5
Schistosoma mansoni serine/threonine protein kinase 0.104 0.3145 0.3145
Loa Loa (eye worm) hypothetical protein 0.1466 0.658 1
Loa Loa (eye worm) hypothetical protein 0.1005 0.2864 0.115
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.1197 0.4415 0.4415
Loa Loa (eye worm) hypothetical protein 0.1005 0.2864 0.115
Echinococcus multilocularis serine:threonine protein kinase N2 0.0726 0.0622 0.0622
Schistosoma mansoni serine/threonine protein kinase 0.1891 1 1
Echinococcus multilocularis RNA directed DNA polymerase 0.1197 0.4415 0.4415
Echinococcus multilocularis serine threonine protein kinase 0.1622 0.7835 0.7835
Brugia malayi Protein kinase c protein 2 0.1519 0.7004 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.125 0.4839 0.5853
Loa Loa (eye worm) hypothetical protein 0.1385 0.5926 0.8443
Loa Loa (eye worm) hypothetical protein 0.1005 0.2864 0.115
Brugia malayi protein kinase C II. 0.104 0.3145 0.1652
Loa Loa (eye worm) hypothetical protein 0.1197 0.4415 0.4843
Echinococcus granulosus protein kinase c epsilon type 0.104 0.3145 0.3145
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1891 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.104 0.3145 0.1819
Echinococcus multilocularis protein kinase c epsilon type 0.104 0.3145 0.3145
Schistosoma mansoni serine/threonine protein kinase 0.1891 1 1
Loa Loa (eye worm) hypothetical protein 0.1274 0.5029 0.6307

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -34 mmHg Change in mean aortic blood pressure in the conscious renal hypertensive rat after oral administration of 3 mg/kg ChEMBL. 6173481
Change (functional) = -11 mmHg Change in mean aortic blood pressure in the conscious renal hypertensive rat after oral administration of 30 mg/kg ChEMBL. 6173481
IC50 (binding) = 0.000000082 M Concentration of the compound required to inhibit the activity of Angiotensin I converting enzyme by 50% ChEMBL. 6173481
IC50 (binding) = 0.000000082 M Concentration of the compound required to inhibit the activity of Angiotensin I converting enzyme by 50% ChEMBL. 6173481
Max effect (functional) = 142 mmHg Maximum effect of 30 mg/kg administered orally on mean aortic blood pressure in the conscious renal hypertensive rat ChEMBL. 6173481
Max effect (functional) = 165 mmHg Maximum effect of 3 mg/kg of compound administered orally on mean aortic blood pressure in the conscious renal hypertensive rat ChEMBL. 6173481

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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