Detailed information for compound 1716478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.393 | Formula: C18H24F2N2O
  • H donors: 1 H acceptors: 1 LogP: 2.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1
  • InChi: 1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
  • InChiKey: SXMBKHYDZOCBMT-PPUGGXLSSA-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 histamine receptor H3 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis carboxylesterase 5A 0.0398 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1543 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0845 0.0577
Giardia lamblia Kinase, PLK 0.0092 0.1543 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1543 0.5
Loa Loa (eye worm) carboxylesterase 0.0067 0.0845 0.0495
Brugia malayi hypothetical protein 0.0067 0.0845 0.0495
Echinococcus granulosus acetylcholinesterase 0.0398 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Echinococcus multilocularis neuroligin 0.0067 0.0845 0.0845
Schistosoma mansoni neuroligin 3 (S09 family) 0.0067 0.0845 0.0577
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0067 0.0845 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.1543 0.1543
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.1543 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0398 1 1
Brugia malayi Carboxylesterase family protein 0.0067 0.0845 0.0495
Schistosoma mansoni gliotactin 0.0067 0.0845 0.0577
Brugia malayi Carboxylesterase family protein 0.0398 1 1
Echinococcus granulosus acetylcholinesterase 0.0398 1 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.1543 0.1543
Loa Loa (eye worm) carboxylesterase 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0845 0.0577
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.1543 0.122
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0067 0.0845 0.4597
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0067 0.0845 0.0845
Mycobacterium ulcerans carboxylesterase, LipT 0.0067 0.0845 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.1543 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0067 0.0845 0.0845
Echinococcus granulosus neuroligin 0.0067 0.0845 0.0845
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0067 0.0845 0.0845
Echinococcus granulosus geminin 0.0168 0.3638 0.3638
Brugia malayi Carboxylesterase family protein 0.0067 0.0845 0.0495
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Schistosoma mansoni acetylcholinesterase 0.0067 0.0845 0.0577
Loa Loa (eye worm) carboxylesterase 0.0067 0.0845 0.0495
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Schistosoma mansoni BC026374 protein (S09 family) 0.0067 0.0845 0.0577
Echinococcus granulosus carboxylesterase 5A 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.1543 0.1296
Trichomonas vaginalis spcc417.12 protein, putative 0.0067 0.0845 0.4597
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.1543 0.122
Schistosoma mansoni hypothetical protein 0.0168 0.3638 0.3452
Echinococcus multilocularis para nitrobenzyl esterase 0.0067 0.0845 0.0845
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0067 0.0845 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0067 0.0845 0.5
Echinococcus multilocularis acetylcholinesterase 0.0398 1 1
Brugia malayi Carboxylesterase family protein 0.0067 0.0845 0.0495
Echinococcus multilocularis geminin 0.0168 0.3638 0.3638
Echinococcus multilocularis BC026374 protein (S09 family) 0.0067 0.0845 0.0845
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Echinococcus multilocularis acetylcholinesterase 0.0398 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0398 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.1543 1
Schistosoma mansoni hypothetical protein 0.0168 0.3638 0.3452
Echinococcus granulosus BC026374 protein S09 family 0.0067 0.0845 0.0845
Brugia malayi Carboxylesterase family protein 0.0067 0.0845 0.0495
Loa Loa (eye worm) hypothetical protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0845 0.0495
Trypanosoma brucei polo-like protein kinase 0.0092 0.1543 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1543 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0845 0.0577

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.43 Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting ChEMBL. 21928839
Ki (functional) = 8.05 Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis ChEMBL. 21928839
Ki (binding) = 8.64 Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting ChEMBL. 21928839
Ki (functional) = 8.77 Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis ChEMBL. 21928839
Ki (functional) = 1.7 nM Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis ChEMBL. 21928839
Ki (binding) = 2.3 nM Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting ChEMBL. 21928839
Ki (functional) = 8.9 nM Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis ChEMBL. 21928839
Ki (binding) = 37 nM Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting ChEMBL. 21928839
permeability (ADMET) = 44.7 ucm/s Permeability across apical to basolateral side in human Caco2 cells at 2 uM ChEMBL. 21928839

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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