Detailed information for compound 116620

Basic information

Technical information
  • TDR Targets ID: 116620
  • Name: N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-di oxo-3,4-dihydro-2H-thiochromen-8-amine
  • MW: 279.358 | Formula: C13H17N3O2S
  • H donors: 2 H acceptors: 2 LogP: 0.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S1(=O)CCCc2c1c(ccc2)NCC1=NCCN1
  • InChi: 1S/C13H17N3O2S/c17-19(18)8-2-4-10-3-1-5-11(13(10)19)16-9-12-14-6-7-15-12/h1,3,5,16H,2,4,6-9H2,(H,14,15)
  • InChiKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-1-benzothiopyran-8-amine
  • (1,1-diketo-3,4-dihydro-2H-thiochromen-8-yl)-(2-imidazolin-2-ylmethyl)amine
  • 4,5-dihydro-1H-imidazol-2-ylmethyl-(1,1-diketo-3,4-dihydro-2H-thiochromen-8-yl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2C Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2B Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924

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 proteasome beta 5 subunit, putative 0.0471 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0471 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0471 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0471 1 1
Echinococcus granulosus proteasome prosome macropain 0.0471 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0471 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0471 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0471 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0471 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0471 1 1
Mycobacterium ulcerans proteasome PrcB 0.0471 1 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0471 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0471 1 0.5
Plasmodium falciparum proteasome subunit beta type-5 0.0471 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0471 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0471 1 1
Schistosoma mansoni amine GPCR 0.0417 0.8567 0.8567
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0471 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -5.2 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor ChEMBL. 12014961
EC50 (functional) < -5 Agonist potency at Alpha-2A stably expressed in CHO cells. ChEMBL. 12014961
EC50 (functional) < -4 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor ChEMBL. 12014961
EC50 (functional) < -4 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts ChEMBL. 12014961
EC50 (functional) < -4 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor ChEMBL. 12014961
Ki (binding) = -6.21 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Ki (binding) = -6.1 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Ki (binding) = -5.67 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Ki (binding) = -5.57 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Ki (binding) < -5.2 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Ki (binding) < -4.8 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Log EC50 (functional) < 4 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor ChEMBL. 12014961
Log EC50 (functional) < 4 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts ChEMBL. 12014961
Log EC50 (functional) < 4 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor ChEMBL. 12014961
Log EC50 (functional) < 5 Agonist potency at Alpha-2A stably expressed in CHO cells. ChEMBL. 12014961
Log EC50 (functional) = 5.2 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor ChEMBL. 12014961
Log Ki (binding) < 4.8 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Log Ki (binding) < 5.2 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Log Ki (binding) = 5.57 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Log Ki (binding) = 5.67 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Log Ki (binding) = 6.1 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells ChEMBL. 12014961
Log Ki (binding) = 6.21 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes ChEMBL. 12014961
Max (functional) 0 % Efficacy as % of the maximal effect observed for nonselective agonist phenylephrine in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor ; ND is No Data. ChEMBL. 12014961
Max (functional) 0 % Efficacy as % of the maximal effect observed for nonselective agonist phenylephrine in rat-1 fibroblasts expressing human Alpha-1B adrenergic receptor; ND is No Data ChEMBL. 12014961
Max (functional) = 29 % Efficacy as percentage of the maximal effect observed for nonselective agonist UK-14,304 in CHO cells expressing human Alpha-2A adrenergic receptor ChEMBL. 12014961
Max (functional) = 29 % Efficacy as percentage of the maximal effect observed for nonselective agonist UK-14,304 in CHO cells expressing human Alpha-2A adrenergic receptor ChEMBL. 12014961
Max (functional) = 69 % Efficacy as percentage of the maximal effect observed for nonselective agonist UK-14,304 in CHO cells expressing human Alpha-2C adrenergic receptor ChEMBL. 12014961
Max (functional) = 69 % Efficacy as percentage of the maximal effect observed for nonselective agonist UK-14,304 in CHO cells expressing human Alpha-2C adrenergic receptor ChEMBL. 12014961

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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