Detailed information for compound 1076667

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.854 | Formula: C18H23ClN4O
  • H donors: 1 H acceptors: 1 LogP: 2.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(CCc2ccccc2Cl)nc(cc1=O)N1CCNCC1
  • InChi: 1S/C18H23ClN4O/c1-2-23-16(8-7-14-5-3-4-6-15(14)19)21-17(13-18(23)24)22-11-9-20-10-12-22/h3-6,13,20H,2,7-12H2,1H3
  • InChiKey: GMNOOVPUIRPJCT-UHFFFAOYSA-N  


Substructure search Similarity search

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 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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
Mycobacterium ulcerans galactokinase 0.0379 0.5984 1
Trypanosoma brucei galactokinase-like protein, putative 0.0252 0.3141 1
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0176 0.146 1
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0379 0.5984 1
Trypanosoma cruzi galactokinase-like protein, putative 0.033 0.4885 0.813
Echinococcus multilocularis N acetylgalactosamine kinase 0.0176 0.146 0.244
Echinococcus granulosus Mevalonate galactokinase 0.0116 0.011 0.0184
Leishmania major galactokinase-like protein 0.0379 0.5984 1
Giardia lamblia Mevalonate kinase 0.0116 0.011 0.5
Trichomonas vaginalis galactokinase, putative 0.0176 0.146 0.5
Brugia malayi galactokinase family protein 0.0176 0.146 0.146
Echinococcus multilocularis galactokinase 0.0379 0.5984 1
Trichomonas vaginalis galactokinase, putative 0.0176 0.146 0.5
Trypanosoma cruzi galactokinase, putative 0.033 0.4885 0.813
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0116 0.011 0.5
Trichomonas vaginalis galactokinase, putative 0.0176 0.146 0.5
Trypanosoma cruzi galactokinase, putative 0.0379 0.5984 1
Loa Loa (eye worm) galactokinase 0.0176 0.146 1
Brugia malayi mevalonate kinase family protein 0.0116 0.011 0.011
Treponema pallidum galactokinase 0.033 0.4885 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0176 0.146 0.244
Trypanosoma cruzi galactokinase, putative 0.0379 0.5984 1
Schistosoma mansoni mevalonate kinase 0.0116 0.011 0.0755
Echinococcus granulosus galactokinase 0.0379 0.5984 1
Schistosoma mansoni galactokinase 0.0176 0.146 1
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0116 0.011 0.5
Trichomonas vaginalis galactokinase, putative 0.0176 0.146 0.5
Entamoeba histolytica galactokinase, putative 0.0379 0.5984 1
Echinococcus multilocularis Mevalonate galactokinase 0.0116 0.011 0.0184

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 5 % Agonist activity at human recombinant 5HT2B receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay ChEMBL. 19692241
Activity (functional) = 16 % Agonist activity at human recombinant 5HT2A receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay ChEMBL. 19692241
EC50 (functional) = 21 nM Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay ChEMBL. 19692241
Emax (functional) = 50 % Agonist activity at human recombinant 5HT2C receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay relative to serotonin ChEMBL. 19692241

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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