Detailed information for compound 1044388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.537 | Formula: C27H29N3O4
  • H donors: 4 H acceptors: 3 LogP: 2.4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC(=O)CC1C=Nc2c1cccc2
  • InChi: 1S/C27H29N3O4/c31-22-9-11-24(12-10-22)34-18-23(32)17-28-14-13-19-5-7-21(8-6-19)30-27(33)15-20-16-29-26-4-2-1-3-25(20)26/h1-12,16,20,23,28,31-32H,13-15,17-18H2,(H,30,33)/t20?,23-/m0/s1
  • InChiKey: RAOYUDCALMAIKA-AKRCKQFNSA-N  

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 adrenoceptor beta 1 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 3 Starlite/ChEMBL References

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 granulosus Sphingolipid delta4 desaturase DES1 0.0106 0.0987 0.5
Leishmania major fatty acid desaturase, putative 0.0106 0.0987 0.0987
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0106 0.0987 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0369 0.0422
Brugia malayi acyl-CoA desaturase 0.0747 0.8725 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0106 0.0987 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0106 0.0987 0.5
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0106 0.0987 0.0987
Onchocerca volvulus 0.0853 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0747 0.8725 0.8725
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0106 0.0987 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0853 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0747 0.8725 0.8725
Leishmania major delta-4 fatty acid desaturase 0.0106 0.0987 0.0987
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0106 0.0987 0.0987
Leishmania major delta-6 fatty acid desaturase 0.0106 0.0987 0.0987
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Onchocerca volvulus 0.0853 1 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0106 0.0987 0.0987
Loa Loa (eye worm) fatty acid desaturase 0.0106 0.0987 0.1131
Mycobacterium ulcerans electron transfer protein FdxB 0.0106 0.0987 1
Leishmania major delta-5 fatty acid desaturase 0.0106 0.0987 0.0987
Loa Loa (eye worm) hypothetical protein 0.0106 0.0987 0.1131
Trypanosoma cruzi fatty acid desaturase, putative 0.0853 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0106 0.0987 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0747 0.8725 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0106 0.0987 0.5
Brugia malayi Delta5 fatty acid desaturase 0.0106 0.0987 0.1131
Schistosoma mansoni fatty acid desaturase 0.0106 0.0987 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Trypanosoma cruzi fatty acid desaturase, putative 0.0106 0.0987 0.0987
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0106 0.0987 0.0987
Leishmania major fatty acid desaturase, putative 0.0106 0.0987 0.0987
Leishmania major fatty-acid desaturase, putative 0.0853 1 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0106 0.0987 0.0987
Brugia malayi Cytochrome P450 family protein 0.0054 0.0369 0.0422
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0747 0.8725 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0106 0.0987 1
Loa Loa (eye worm) FAT-3 protein 0.0106 0.0987 0.1131
Brugia malayi Fatty acid desaturase family protein 0.0106 0.0987 0.1131
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0106 0.0987 1
Leishmania major delta-12 fatty acid desaturase 0.0106 0.0987 0.0987
Brugia malayi Fatty acid desaturase family protein 0.0106 0.0987 0.1131
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0106 0.0987 0.0987
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0106 0.0987 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0106 0.0987 1
Mycobacterium ulcerans hypothetical protein 0.0106 0.0987 1
Loa Loa (eye worm) fatty acid desaturase 0.0106 0.0987 0.1131
Trypanosoma cruzi fatty acid desaturase, putative 0.0106 0.0987 0.0987
Echinococcus granulosus Fatty acid desaturase type 1 0.0106 0.0987 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0106 0.0987 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0106 0.0987 0.0987
Plasmodium falciparum stearoyl-CoA desaturase 0.0747 0.8725 0.5
Mycobacterium ulcerans hypothetical protein 0.0106 0.0987 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.49 uM Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay ChEMBL. 19232786
EC50 (functional) = 0.55 uM Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay ChEMBL. 19232786
EC50 (functional) > 100 uM Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay ChEMBL. 19232786
Intrinsic activity (binding) = 0.28 Intrinsic activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay relative to isoproterenol ChEMBL. 19232786
Intrinsic activity (binding) = 1.01 Intrinsic activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay relative to isoproterenol ChEMBL. 19232786

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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