Detailed information for compound 21466
Basic information
Technical information
- Name: Unnamed compound
- MW: 464.555 | Formula: C25H25FN4O2S
-
H donors: 1
H acceptors: 2
LogP: 3.53
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc2c(c1)c(c[nH]2)CN1CCN(CC1)CCN1c2cccc3c2c(S1(=O)=O)ccc3
- InChi: 1S/C25H25FN4O2S/c26-20-7-8-22-21(15-20)19(16-27-22)17-29-11-9-28(10-12-29)13-14-30-23-5-1-3-18-4-2-6-24(25(18)23)33(30,31)32/h1-8,15-16,27H,9-14,17H2
- InChiKey: VDYVPBAJQCJILV-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 |
|---|---|---|---|
| Rattus norvegicus | Adrenergic receptor alpha-1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 2 (5-HT2) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D2 receptor | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1219 | 0.1219 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0122 | 0.2065 | 0.5 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0311 | 1 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0128 | 0.2314 | 0.2314 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0128 | 0.2314 | 0.2314 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0311 | 1 | 1 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0172 | 0.4157 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1219 | 0.1219 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0128 | 0.2314 | 0.2314 |
| Loa Loa (eye worm) | hypothetical protein | 0.0128 | 0.2314 | 0.2314 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0122 | 0.2065 | 0.2065 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.0146 | 0.3065 | 0.5 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0311 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0172 | 0.4157 | 0.5 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.0102 | 0.1219 | 0.1219 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0122 | 0.2065 | 0.2065 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0172 | 0.4157 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0146 | 0.3065 | 1 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0128 | 0.2314 | 0.2314 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0146 | 0.3065 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.0122 | 0.2065 | 0.2065 |
| Schistosoma mansoni | patched 1 | 0.0128 | 0.2314 | 0.2314 |
| Onchocerca volvulus | 0.0122 | 0.2065 | 1 | |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0073 | 0 | 0.5 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0128 | 0.2314 | 0.2314 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0311 | 1 | 1 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0128 | 0.2314 | 0.2314 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0146 | 0.3065 | 1 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0128 | 0.2314 | 0.2314 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0122 | 0.2065 | 0.5 |
| Echinococcus multilocularis | protein patched | 0.0128 | 0.2314 | 0.2314 |
| Brugia malayi | thymidylate synthase | 0.0122 | 0.2065 | 0.2065 |
| Brugia malayi | CHE-14 protein | 0.0128 | 0.2314 | 0.2314 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1219 | 0.1219 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0311 | 1 | 1 |
| Echinococcus granulosus | thymidylate synthase | 0.0122 | 0.2065 | 0.2065 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0128 | 0.2314 | 0.2314 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5 nM | Inhibition of [3H]-peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake | ChEMBL. | 8487257 |
| IC50 (binding) | = 5 nM | Inhibition of [3H]-peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at 5-hydroxytryptamine 2 receptor by the inhibition of binding to [3H]-ketanserin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at alpha1-adrenoreceptor by the inhibition of binding to [3H]-prazosin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]-spiperone in rat striatal membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at 5-hydroxytryptamine 2 receptor by the inhibition of binding to [3H]-ketanserin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at alpha1-adrenoreceptor by the inhibition of binding to [3H]-prazosin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]-spiperone in rat striatal membranes | ChEMBL. | 8487257 |
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: CHEMBL276922
- PubChem: 15646695
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.