Detailed information for compound 281355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.545 | Formula: C23H27N3OS
  • H donors: 1 H acceptors: 1 LogP: 3.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1N)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCS3
  • InChi: 1S/C23H27N3OS/c24-19-7-2-1-5-17(19)21(27)8-4-11-25-12-10-20-18(15-25)16-6-3-9-22-23(16)26(20)13-14-28-22/h1-3,5-7,9,18,20H,4,8,10-15,24H2/t18-,20-/m1/s1
  • InChiKey: RGBZBUUBQUSTAD-UYAOXDASSA-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 dopamine receptor D2 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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0143 0.0672 0.1477
Entamoeba histolytica protein kinase, putative 0.031 0.2385 1
Brugia malayi cell division control protein 2 homolog 0.0143 0.0672 0.0672
Trypanosoma brucei spermidine synthase 0.052 0.4553 1
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0437 0.3698 0.3698
Entamoeba histolytica cell division protein kinase 2, putative 0.0143 0.0672 0.2819
Leishmania major protein kinase, putative 0.031 0.2385 0.5239
Toxoplasma gondii aurora kinase 0.031 0.2385 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0278 0.2057 0.8624
Trypanosoma brucei aurora B kinase 0.031 0.2385 0.5239
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0672 0.2819
Trichomonas vaginalis AGC family protein kinase 0.031 0.2385 1
Loa Loa (eye worm) spermidine synthase 0.052 0.4553 0.4553
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0143 0.0672 0.1477
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0143 0.0672 0.0672
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0278 0.2057 0.4518
Echinococcus granulosus cyclin dependent kinase 1 0.0143 0.0672 0.1477
Entamoeba histolytica protein kinase, putative 0.031 0.2385 1
Echinococcus multilocularis spermidine synthase 0.052 0.4553 1
Loa Loa (eye worm) AUR protein kinase 0.031 0.2385 0.2385
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0672 0.2819
Brugia malayi serine/threonine kinase 12 0.031 0.2385 0.2385
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0278 0.2057 0.4518
Entamoeba histolytica protein kinase , putative 0.031 0.2385 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0143 0.0672 0.1477
Echinococcus granulosus serine:threonine protein kinase 12 B 0.031 0.2385 0.5239
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0672 0.2819
Loa Loa (eye worm) hypothetical protein 0.0167 0.0923 0.0923
Loa Loa (eye worm) AUR protein kinase 0.031 0.2385 0.2385
Brugia malayi hypothetical protein 0.0167 0.0923 0.0923
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0437 0.3698 0.8122
Echinococcus multilocularis cyclin dependent kinase 5 0.0143 0.0672 0.1477
Trypanosoma cruzi spermidine synthase, putative 0.052 0.4553 1
Leishmania major S-adenosylmethionine decarboxylase 0.0437 0.3698 0.8122
Leishmania major methylthioadenosine phosphorylase, putative 0.0278 0.2057 0.4518
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0143 0.0672 0.0672
Loa Loa (eye worm) hypothetical protein 0.0167 0.0923 0.0923
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0143 0.0672 0.0672
Trypanosoma cruzi spermidine synthase, putative 0.052 0.4553 1
Plasmodium falciparum spermidine synthase 0.052 0.4553 1
Trichomonas vaginalis AGC family protein kinase 0.031 0.2385 1
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0213 0.1392 0.1855
Brugia malayi hypothetical protein 0.0167 0.0923 0.0923
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0437 0.3698 0.8122
Trichomonas vaginalis AGC family protein kinase 0.031 0.2385 1
Schistosoma mansoni protein kinase 0.031 0.2385 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0143 0.0672 0.2819
Brugia malayi Spermidine synthase 0.052 0.4553 0.4553
Onchocerca volvulus 0.0167 0.0923 1
Echinococcus granulosus aurora kinase A 0.031 0.2385 0.5239
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.0672 0.2819
Trichomonas vaginalis AGC family protein kinase 0.031 0.2385 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0213 0.1392 0.3058
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0278 0.2057 0.4518
Echinococcus granulosus methylthioadenosine phosphorylase 0.0278 0.2057 0.4518
Echinococcus granulosus spermidine synthase 0.052 0.4553 1
Echinococcus multilocularis aurora kinase A 0.031 0.2385 0.5239
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0437 0.3698 0.8122
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.031 0.2385 1
Mycobacterium ulcerans spermidine synthase 0.0388 0.3187 1
Schistosoma mansoni serine/threonine protein kinase 0.031 0.2385 1
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0437 0.3698 0.3698
Echinococcus granulosus cyclin dependent kinase 5 0.0143 0.0672 0.1477
Plasmodium falciparum serine/threonine protein kinase, putative 0.031 0.2385 0.5239
Echinococcus multilocularis cyclin dependent kinase 0.0143 0.0672 0.1477
Echinococcus multilocularis cyclin dependent kinase 1 0.0143 0.0672 0.1477
Brugia malayi serine/threonine protein kinase 6 0.031 0.2385 0.2385
Echinococcus granulosus cyclin dependent kinase 0.0143 0.0672 0.1477
Mycobacterium tuberculosis Probable spermidine synthase SpeE (putrescine aminopropyltransferase) (aminopropyltransferase) (SPDSY) 0.0388 0.3187 1
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0437 0.3698 0.8122
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.0672 0.2819
Giardia lamblia Kinase, CMGC CDK 0.0143 0.0672 0.2819
Brugia malayi MTAP 0.0278 0.2057 0.2057
Plasmodium vivax serine/threonine protein kinase 6, putative 0.031 0.2385 0.4414
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0143 0.0672 0.1477
Loa Loa (eye worm) hypothetical protein 0.0139 0.0631 0.0631
Brugia malayi serine/threonine-protein kinase 6 0.031 0.2385 0.2385
Brugia malayi Serotonin receptor 0.0564 0.5003 0.5003
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0278 0.2057 0.4518
Loa Loa (eye worm) hypothetical protein 0.0167 0.0923 0.0923
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.031 0.2385 1
Trypanosoma cruzi cdc2-related kinase 1 0.0143 0.0672 0.1477
Trypanosoma cruzi spermidine synthase, putative 0.052 0.4553 1
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0437 0.3698 0.8122
Loa Loa (eye worm) AUR protein kinase 0.031 0.2385 0.2385
Trypanosoma cruzi cdc2-related kinase 1 0.0143 0.0672 0.1477
Brugia malayi Protein kinase domain containing protein 0.0143 0.0672 0.0672
Trypanosoma cruzi aurora B kinase, putative 0.031 0.2385 0.5239
Leishmania major spermidine synthase 0.052 0.4553 1
Trypanosoma cruzi cdc2-related kinase 3 0.0143 0.0672 0.1477
Giardia lamblia Kinase, CMGC CDK 0.0143 0.0672 0.2819
Trypanosoma cruzi spermidine synthase, putative 0.052 0.4553 1
Loa Loa (eye worm) cyclin domain-containing protein 0.105 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0278 0.2057 0.2057
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.031 0.2385 0.5239
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.031 0.2385 1
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0437 0.3698 0.8122
Trypanosoma brucei cdc2-related kinase 3 0.0143 0.0672 0.1477
Trypanosoma brucei cdc2-related kinase 1 0.0143 0.0672 0.1477
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0437 0.3698 0.8122
Plasmodium vivax spermidine synthase, putative 0.052 0.4553 1
Giardia lamblia Aurora kinase 0.031 0.2385 1
Entamoeba histolytica protein kinase domain containing protein 0.031 0.2385 1
Trypanosoma cruzi cdc2-related kinase 3 0.0143 0.0672 0.1477
Plasmodium falciparum protein kinase 5 0.0143 0.0672 0.1477
Schistosoma mansoni methylthioadenosine phosphorylase 0.0278 0.2057 0.8624

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.6 nM Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 6.6 nM Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 19 nM Binding affinity towards DA D2 receptor using [3H]-N-methyl-spiperone as radioligand. ChEMBL. 12639577
Ki (binding) = 19 nM Binding affinity towards DA D2 receptor using [3H]-N-methyl-spiperone as radioligand. ChEMBL. 12639577
Ki (binding) = 237 nM Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 237 nM Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ratio (binding) = 2.9 Selectivity ratio for inhibition of dopamine D2 receptor to that of 5-HT2A receptor. ChEMBL. 12639577

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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