Detailed information for compound 322364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.618 | Formula: C27H31N3O4S
  • H donors: 4 H acceptors: 3 LogP: 4.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](Cc1c[nH]c2c1cccc2OS(=O)(=O)C)NC[C@@H](c1cccc(c1)NCc1ccccc1)O
  • InChi: 1S/C27H31N3O4S/c1-19(14-22-17-30-27-24(22)12-7-13-26(27)34-35(2,32)33)28-18-25(31)21-10-6-11-23(15-21)29-16-20-8-4-3-5-9-20/h3-13,15,17,19,25,28-31H,14,16,18H2,1-2H3/t19-,25+/m1/s1
  • InChiKey: LGHCNFZLEQZRMA-CLOONOSVSA-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 3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 2, surface 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 multilocularis dihydrofolate reductase 0.1141 1 1
Brugia malayi thymidylate synthase 0.0183 0.0729 0.0492
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0619 0.4951 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.1141 1 1
Loa Loa (eye worm) glutamate receptor 0.0274 0.1608 0.1608
Echinococcus granulosus metabotropic glutamate receptor 2 0.0229 0.1178 0.0484
Loa Loa (eye worm) hypothetical protein 0.0337 0.222 0.222
Onchocerca volvulus 0.0183 0.0729 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0619 0.4951 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0729 0.0492
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1141 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0274 0.1608 0.1393
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0619 0.4951 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1141 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0337 0.222 0.1609
Echinococcus granulosus metabotropic glutamate receptor 5 0.0337 0.222 0.1609
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0619 0.4951 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0619 0.4951 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0311 0.1971 0.1766
Brugia malayi Dihydrofolate reductase 0.1141 1 1
Schistosoma mansoni dihydrofolate reductase 0.1141 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0619 0.4951 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1141 1 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0229 0.1178 0.0484
Schistosoma mansoni metabotropic glutamate receptor 0.0229 0.1178 0.0952
Echinococcus granulosus dihydrofolate reductase 0.1141 1 1
Loa Loa (eye worm) thymidylate synthase 0.0183 0.0729 0.0729
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0248 0.1359 0.1138
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1141 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 nM Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor; Not determined ChEMBL. 15686912
EC50 (functional) = 11 nM Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor ChEMBL. 15686912
EC50 (functional) = 11 nM Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor ChEMBL. 15686912
EC50 (functional) = 16 nM Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor ChEMBL. 15686912
EC50 (functional) = 16 nM Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor ChEMBL. 15686912
IA50 (functional) = 28 % Intrinsic activity against human beta-1 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
IA50 (functional) = 28 % Intrinsic activity against human beta-1 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
IA50 (functional) = 43 % Intrinsic activity against human beta-2 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
IA50 (functional) = 43 % Intrinsic activity against human beta-2 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
IA50 (functional) = 87 % Intrinsic activity against human beta-3 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
IA50 (functional) = 87 % Intrinsic activity against human beta-3 adrenergic receptor IA) as a percentage of maximal stimulation with isoproterenol ChEMBL. 15686912
Permeability (functional) = 9 Papp* 10E6 cm/s Permeability of compounds was determined in Caco-2 cell monolayer permeability assay; (high) ChEMBL. 15686912
Permeability (functional) = 9 Papp* 10E6 cm/s Permeability of compounds was determined in Caco-2 cell monolayer permeability assay; (high) ChEMBL. 15686912

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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