Detailed information for compound 74456
Basic information
Technical information
- Name: Unnamed compound
- MW: 343.425 | Formula: C21H21N5
-
H donors: 0
H acceptors: 2
LogP: 4.03
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCN1CCN(CC1)c1nc2ccc3c(c2n2c1ccc2)cccn3
- InChi: 1S/C21H21N5/c1-2-10-24-12-14-25(15-13-24)21-19-6-4-11-26(19)20-16-5-3-9-22-17(16)7-8-18(20)23-21/h2-9,11H,1,10,12-15H2
- InChiKey: ILDJOTZORZWBSP-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 |
|---|---|---|---|
| Sus scrofa | Serotonin 1d (5-HT1d) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1b (5-HT1b) receptor | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 3C, ionotropic | References | |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 3E, ionotropic | References | |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 3B, ionotropic | References | |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic | References | |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.4 | 0.6959 | 0.6939 |
| Loa Loa (eye worm) | uridine phosphorylase | 0.1696 | 0.2827 | 0.4007 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Treponema pallidum | uridine phosphorylase (udp) | 0.4592 | 0.802 | 1 |
| Echinococcus multilocularis | methylthioadenosine phosphorylase | 0.1816 | 0.3041 | 0.2996 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Mycobacterium tuberculosis | Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) | 0.5696 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0366 | 0.0441 | 0.0546 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Schistosoma mansoni | methylthioadenosine phosphorylase | 0.1816 | 0.3041 | 0.2996 |
| Giardia lamblia | Purine nucleoside phosphorylase lateral transfer candidate | 0.5696 | 1 | 1 |
| Schistosoma mansoni | biogenic amine (octopamine/dopamine) receptor | 0.0366 | 0.0441 | 0.0379 |
| Echinococcus granulosus | methylthioadenosine phosphorylase | 0.1816 | 0.3041 | 0.2996 |
| Schistosoma mansoni | uridine phosphorylase | 0.1696 | 0.2827 | 0.278 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.1816 | 0.3041 | 1 |
| Echinococcus granulosus | uridine phosphorylase 1 | 0.1696 | 0.2827 | 0.278 |
| Echinococcus multilocularis | uridine phosphorylase 1 | 0.1696 | 0.2827 | 0.278 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.4 | 0.6959 | 0.6939 |
| Trichomonas vaginalis | purine nucleoside phosphorylase I, putative | 0.5696 | 1 | 1 |
| Loa Loa (eye worm) | S-methyl-5'-thioadenosine phosphorylase MTAP | 0.1816 | 0.3041 | 0.4318 |
| Mycobacterium ulcerans | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.1816 | 0.3041 | 1 |
| Mycobacterium ulcerans | 5'-methylthioadenosine phosphorylase | 0.1816 | 0.3041 | 0.0299 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Schistosoma mansoni | methylthioadenosine phosphorylase | 0.1816 | 0.3041 | 0.2996 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.1696 | 0.2827 | 0.2827 |
| Treponema pallidum | purine nucleoside phosphorylase (deoD) | 0.4592 | 0.802 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.4592 | 0.802 | 1 |
| Echinococcus granulosus | inosine guanosine and xanthosine phosphorylase | 0.4 | 0.6959 | 0.6939 |
| Onchocerca volvulus | Purine nucleoside phosphorylase homolog | 0.5696 | 1 | 0.5 |
| Chlamydia trachomatis | AMP nucleosidase | 0.1696 | 0.2827 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.4592 | 0.802 | 1 |
| Trypanosoma brucei | methylthioadenosine phosphorylase, putative | 0.1816 | 0.3041 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Brugia malayi | uridine phosphorylase family protein | 0.1696 | 0.2827 | 0.2496 |
| Trichomonas vaginalis | purine nucleoside phosphorylase, putative | 0.4592 | 0.802 | 0.724 |
| Brugia malayi | MTAP | 0.1816 | 0.3041 | 0.272 |
| Schistosoma mansoni | methylthioadenosine phosphorylase | 0.1696 | 0.2827 | 0.278 |
| Mycobacterium tuberculosis | Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase | 0.1696 | 0.2827 | 0.2827 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Plasmodium vivax | purine nucleoside phosphorylase, putative | 0.4592 | 0.802 | 0.5 |
| Plasmodium falciparum | purine nucleoside phosphorylase | 0.4592 | 0.802 | 0.5 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0366 | 0.0441 | 0.0546 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Leishmania major | methylthioadenosine phosphorylase, putative | 0.1816 | 0.3041 | 1 |
| Schistosoma mansoni | uridine phosphorylase | 0.1696 | 0.2827 | 0.278 |
| Mycobacterium leprae | Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) | 0.5696 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.4 | 0.6959 | 1 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.1696 | 0.2827 | 0.2827 |
| Toxoplasma gondii | Purine nucleoside phosphorylase | 0.4592 | 0.802 | 1 |
| Trichomonas vaginalis | purine nucleoside phosphorylase, putative | 0.4592 | 0.802 | 0.724 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.5696 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0321 | 0.0361 | 0.043 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| -Log IC50 (binding) | = 4.44 | Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]-N-methyl-mesulergine as radioligand | ChEMBL. | 9191957 |
| -Log IC50 (binding) | = 4.67 | Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]-ketanserin as radioligand | ChEMBL. | 9191957 |
| -Log IC50 (binding) | = 4.71 | Binding affinity of the compound towards 5-hydroxytryptamine 1B receptor was measured using [3H]-5-HT as radioligand | ChEMBL. | 9191957 |
| -Log IC50 (binding) | = 5.24 | Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]-5-HT as radioligand | ChEMBL. | 9191957 |
| -Log IC50 (binding) | = 5.34 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]-8-OH-DPAT as radioligand | ChEMBL. | 9191957 |
| -Log IC50 (binding) | = 7.71 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]-granisetron as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 4.44 | Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]-N-methyl-mesulergine as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 4.67 | Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]-ketanserin as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 4.71 | Binding affinity of the compound towards 5-hydroxytryptamine 1B receptor was measured using [3H]-5-HT as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 5.24 | Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]-5-HT as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 5.34 | Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]-8-OH-DPAT as radioligand | ChEMBL. | 9191957 |
| IC50 (binding) | = 7.71 | Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]-granisetron as radioligand | ChEMBL. | 9191957 |
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.
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
- ChEMBL: CHEMBL299097
- PubChem: 10569395
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.