Detailed information for compound 1780798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.947 | Formula: C19H25ClN4S
  • H donors: 1 H acceptors: 2 LogP: 3.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCc2c(CC1)c(nc(n2)Cc1ccccc1)N1CCSCC1.Cl
  • InChi: 1S/C19H24N4S.ClH/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23;/h1-5,20H,6-14H2;1H
  • InChiKey: UQDVXBNWEDIKNY-UHFFFAOYSA-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 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, 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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.053 0.652 0.8665
Loa Loa (eye worm) hypothetical protein 0.0262 0.3128 0.318
Brugia malayi hypothetical protein 0.0034 0.0241 0.0245
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0264 0.3153 0.419
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Plasmodium falciparum MO15-related protein kinase 0.0015 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0034 0.0241 0.0245
Loa Loa (eye worm) haspin protein kinase 0.0075 0.0758 0.0771
Brugia malayi Fibronectin type III domain containing protein 0.0034 0.0241 0.0245
Giardia lamblia Kinase, CAMK CAMKL 0.0015 0 0.5
Echinococcus multilocularis neuroglian 0.0038 0.0296 0.0454
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0264 0.3153 0.4836
Entamoeba histolytica cell division protein kinase 2, putative 0.0015 0 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0015 0 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0264 0.3153 0.4836
Echinococcus granulosus serine:threonine protein kinase haspin 0.0075 0.0758 0.1008
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0264 0.3153 0.419
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Echinococcus granulosus twitchin 0.004 0.0321 0.0427
Brugia malayi hypothetical protein 0.0075 0.0758 0.0771
Echinococcus granulosus roundabout 2 0.0038 0.0296 0.0394
Brugia malayi Serotonin receptor 0.0561 0.6914 0.7029
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0015 0 0.5
Echinococcus granulosus neuroglian 0.0038 0.0296 0.0394
Schistosoma mansoni hypothetical protein 0.0075 0.0758 0.0758
Brugia malayi Kinase associated domain 1 family protein 0.0262 0.3128 0.318
Brugia malayi Protein kinase domain containing protein 0.0792 0.9836 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0075 0.0758 0.1008
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0241 0.0321
Trypanosoma brucei protein kinase, putative 0.0015 0 0.5
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0609 0.7524 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0792 0.9836 1
Trichomonas vaginalis CAMK family protein kinase 0.053 0.652 0.6628
Echinococcus multilocularis Immunoglobulin 0.0034 0.0241 0.037
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0075 0.0758 0.1163
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.3153 0.3153
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.053 0.652 1
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.3153 0.3153
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Loa Loa (eye worm) haspin protein kinase 0.0077 0.0783 0.0796
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.3153 0.3153
Leishmania major serine/threonine kinase-like protein, putative 0.0015 0 0.5
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0075 0.0758 0.1163
Giardia lamblia Kinase, CAMK CAMKL 0.0015 0 0.5
Loa Loa (eye worm) haspin protein kinase 0.0075 0.0758 0.0771
Echinococcus granulosus defective proboscis extension response 0.0034 0.0241 0.0321
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.3153 0.3153
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0015 0 0.5
Brugia malayi GSG2 0.0075 0.0758 0.0771
Echinococcus multilocularis Immunoglobulin 0.0034 0.0241 0.037
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0015 0 0.5
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0296 0.0301
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0264 0.3153 0.4836
Schistosoma mansoni nephrin 0.0038 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0262 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Echinococcus granulosus calcium activated potassium channel 0.0264 0.3153 0.419
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0015 0 0.5
Schistosoma mansoni vesicular amine transporter 0.0034 0.0241 0.0241
Echinococcus multilocularis hypothetical protein 0.0262 0.3128 0.4797
Echinococcus granulosus serine:threonine protein kinase haspin 0.0075 0.0758 0.1008
Schistosoma mansoni hypothetical protein 0.0262 0.3128 0.3128
Giardia lamblia Kinase, CAMK CAMKL 0.0015 0 0.5
Echinococcus multilocularis roundabout 2 0.0038 0.0296 0.0454
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0245
Entamoeba histolytica protein kinase domain containing protein 0.0015 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0039 0.03 0.0305
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.03 0.0305
Trichomonas vaginalis CAMK family protein kinase 0.0792 0.9836 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0034 0.0241 0.0241
Trichomonas vaginalis CAMK family protein kinase 0.053 0.652 0.6628
Loa Loa (eye worm) hypothetical protein 0.0038 0.0296 0.0301
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0034 0.0241 0.037
Schistosoma mansoni cell adhesion molecule 0.0034 0.0241 0.0241
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0034 0.0241 0.0241
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.3153 0.3153
Echinococcus granulosus Immunoglobulin 0.0034 0.0241 0.0321

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 96.3 nM Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay ChEMBL. 23537943
IC50 (binding) = 333 nM Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins ChEMBL. 23537943
IC50 (binding) = 1271 nM Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins ChEMBL. 23537943
Inhibition (functional) = 18.44 % Antiobesity activity in C57BL/6 mouse assessed as inhibition of food intake at 50 mg/kg, ip measured after 2 to 12 hrs relative to vehicle-treated control ChEMBL. 23537943

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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