Detailed information for compound 284027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.504 | Formula: C24H29N3O5
  • H donors: 1 H acceptors: 3 LogP: 1.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[C@@H]1Cc2c(N(C(=O)[C@@H]1OC(=O)C)CCN(C)C)cccc2C(=O)N
  • InChi: 1S/C24H29N3O5/c1-15(28)32-22-19(16-8-10-17(31-4)11-9-16)14-20-18(23(25)29)6-5-7-21(20)27(24(22)30)13-12-26(2)3/h5-11,19,22H,12-14H2,1-4H3,(H2,25,29)/t19-,22+/m0/s1
  • InChiKey: YUTMPHVKRNZFEI-SIKLNZKXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis metabotropic glutamate receptor 5 0.0166 0.0931 0.0515
Schistosoma mansoni neuroligin 3 (S09 family) 0.0194 0.1182 0.1182
Schistosoma mansoni BC026374 protein (S09 family) 0.0194 0.1182 0.1182
Brugia malayi Carboxylesterase family protein 0.0194 0.1182 0.1182
Echinococcus multilocularis BC026374 protein (S09 family) 0.0194 0.1182 0.0778
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0325 0.2401 1
Echinococcus multilocularis neuroligin 0.0194 0.1182 0.0778
Brugia malayi Carboxylesterase family protein 0.1146 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1182 0.1182
Loa Loa (eye worm) carboxylesterase 0.0194 0.1182 0.0578
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0325 0.2401 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0194 0.1182 0.0778
Loa Loa (eye worm) carboxylesterase 0.1146 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0135 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0123 0.0524 0.0524
Loa Loa (eye worm) acetylcholinesterase 1 0.1146 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0931 0.0309
Echinococcus granulosus acetylcholinesterase 0.1146 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0154 0.0813 0.0813
Echinococcus multilocularis para nitrobenzyl esterase 0.0194 0.1182 0.0778
Brugia malayi Carboxylesterase family protein 0.0194 0.1182 0.1182
Loa Loa (eye worm) hypothetical protein 0.1146 1 1
Onchocerca volvulus 0.0194 0.1182 0.5
Brugia malayi Carboxylesterase family protein 0.0194 0.1182 0.1182
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0302 0.2189 1
Echinococcus granulosus carboxylesterase 5A 0.1146 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1182 0.1182
Schistosoma mansoni metabotropic glutamate receptor 0.0113 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Onchocerca volvulus 0.0194 0.1182 0.5
Onchocerca volvulus 0.0194 0.1182 0.5
Schistosoma mansoni acetylcholinesterase 0.0194 0.1182 0.1182
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1182 0.1182
Echinococcus granulosus metabotropic glutamate receptor 5 0.0166 0.0931 0.0515
Echinococcus granulosus para nitrobenzyl esterase 0.0194 0.1182 0.0778
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Echinococcus granulosus neuroligin 0.0194 0.1182 0.0778
Echinococcus granulosus acetylcholinesterase 0.1146 1 1
Brugia malayi Carboxylesterase family protein 0.0194 0.1182 0.1182
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0194 0.1182 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Trichomonas vaginalis spcc417.12 protein, putative 0.0194 0.1182 0.5
Schistosoma mansoni gliotactin 0.0194 0.1182 0.1182
Loa Loa (eye worm) carboxylesterase 0.0194 0.1182 0.0578
Loa Loa (eye worm) hypothetical protein 0.1146 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Echinococcus multilocularis acetylcholinesterase 0.1146 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1146 1 1
Echinococcus multilocularis acetylcholinesterase 0.1146 1 1
Onchocerca volvulus 0.0194 0.1182 0.5
Onchocerca volvulus 0.0194 0.1182 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0194 0.1182 0.0778
Loa Loa (eye worm) hypothetical protein 0.0194 0.1182 0.0578
Echinococcus granulosus BC026374 protein S09 family 0.0194 0.1182 0.0778
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1146 1 1
Brugia malayi hypothetical protein 0.0194 0.1182 0.1182

Activities

Activity type Activity value Assay description Source Reference
Decrease in blood pressure (functional) = 12 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 6-12 h in spontaneously hypertensive rats. ChEMBL. 1311765
Decrease in blood pressure (functional) = 12 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 12-18 h in spontaneously hypertensive rats. ChEMBL. 1311765
Decrease in blood pressure (functional) = 12 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 6-12 h in spontaneously hypertensive rats. ChEMBL. 1311765
Decrease in blood pressure (functional) = 12 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 12-18 h in spontaneously hypertensive rats. ChEMBL. 1311765
Decrease in blood pressure (functional) = 13 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 0-6 h in spontaneously hypertensive rats. ChEMBL. 1311765
Decrease in blood pressure (functional) = 13 % Percentage decrease in blood pressure at a dose of 135 microM/kg for 0-6 h in spontaneously hypertensive rats. ChEMBL. 1311765
IC50 (functional) > 30 uM Concentration required to cause 50% relaxation of maximal contraction in circumferential rabbit aorta strips in response to KCl (100 mM) ChEMBL. 1311765
logP (ADMET) = 1 Partition coefficient (logP) ChEMBL. 1311765

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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