Detailed information for compound 264191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 927.093 | Formula: C50H66N6O11
  • H donors: 5 H acceptors: 11 LogP: 3.61 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCC[C@@H](C(=O)N[C@H](C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1CCC1)Cc1ccc(cc1)O
  • InChi: 1S/C50H66N6O11/c1-2-3-15-36(47(63)52-37(30-32-11-5-4-6-12-32)42(58)23-25-45(61)55-28-10-18-41(55)50(66)67)51-48(64)40-17-9-27-54(40)44(60)26-24-43(59)39-16-8-29-56(39)49(65)38(53-46(62)34-13-7-14-34)31-33-19-21-35(57)22-20-33/h4-6,11-12,19-22,34,36-41,57H,2-3,7-10,13-18,23-31H2,1H3,(H,51,64)(H,52,63)(H,53,62)(H,66,67)/t36-,37-,38-,39-,40-,41-/m0/s1
  • InChiKey: VIOFZIYLAQKCTJ-SKGSPYGFSA-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
Rattus norvegicus 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 pteridine reductase 1 0.0522 0 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0522 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0522 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0522 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.7714 1 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.0315 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.7714 1 1
Schistosoma mansoni dihydropteridine reductase 0.0522 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0522 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.7714 1 1
Onchocerca volvulus 0.0522 0 0.5
Leishmania major oxidoreductase-like protein 0.0522 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0522 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0522 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0522 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0522 0 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0522 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.7714 1 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0522 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0522 0 0.5
Trichomonas vaginalis hypothetical protein 0.7714 1 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0522 0 0.5
Onchocerca volvulus 0.0522 0 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.0315 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.7714 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.7714 1 1
Trypanosoma brucei pteridine reductase 1 0.0522 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.7714 1 1

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 0.008 ug ml-1 Inhibition of Angiotensin I converting enzyme in normotensive rat ChEMBL. 2831364
IC50 (functional) = 0.008 ug ml-1 Inhibition of Angiotensin I converting enzyme in normotensive rat ChEMBL. 2831364
Inhibition over time (functional) = 0 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 30 min ChEMBL. 2831364
Inhibition over time (functional) = 0 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 75 min ChEMBL. 2831364
Inhibition over time (functional) = 14.5 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 10 min ChEMBL. 2831364
Inhibition over time (functional) = 16 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 60 min ChEMBL. 2831364
Inhibition over time (functional) = 22.4 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 1 ug/kg (i.v.) for 30 min ChEMBL. 2831364
Inhibition over time (functional) = 24.3 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 1 ug/kg (i.v.) for 10 min ChEMBL. 2831364
Inhibition over time (functional) = 25.6 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 1 ug/kg (i.v.) for 5 min ChEMBL. 2831364
Inhibition over time (functional) = 26.3 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 1 ug/kg (i.v.) for 1.5 min ChEMBL. 2831364
Inhibition over time (functional) = 27.5 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 5 min ChEMBL. 2831364
Inhibition over time (functional) = 30.8 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 30 ug/kg (i.v.) for 30 min ChEMBL. 2831364
Inhibition over time (functional) = 37 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 30 ug/kg (i.v.) for 10 min ChEMBL. 2831364
Inhibition over time (functional) = 59.8 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 30 ug/kg (i.v.) for 5 min ChEMBL. 2831364
Inhibition over time (functional) = 64.3 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 10 ug/kg (i.v.) for 1.5 min ChEMBL. 2831364
Inhibition over time (functional) = 88.5000000000002 % Inhibition of angiotensin I induced blood pressure in normotensive anesthetized rats at 30 ug/kg (i.v.) for 1.5 min ChEMBL. 2831364
Time (ADMET) = 3 hr Time required for 50% degradation of the compound by pepsin ChEMBL. 2831364
Time (ADMET) = 5 hr Time required for 50% degradation of the compound in rat stomach homogenate ChEMBL. 2831364
Time (ADMET) = 7 hr Time required for 50% degradation of the compound in rat intestinal homogenate ChEMBL. 2831364
Time (ADMET) = 23 hr Time required for 100% degradation of the compound in rat intestinal homogenate ChEMBL. 2831364
Time (ADMET) = 24 hr Time required for degradation of the compound by trypsin (none) ChEMBL. 2831364
Time (ADMET) = 24 hr Time required for degradation of the compound by chymotrypsin (none) ChEMBL. 2831364

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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