Detailed information for compound 993917
Basic information
Technical information
- Name: Unnamed compound
- MW: 350.497 | Formula: C23H30N2O
-
H donors: 0
H acceptors: 1
LogP: 5.31
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(CCCCCCn1c2ccccc2c(=O)c2c1cccc2)CC
- InChi: 1S/C23H30N2O/c1-3-24(4-2)17-11-5-6-12-18-25-21-15-9-7-13-19(21)23(26)20-14-8-10-16-22(20)25/h7-10,13-16H,3-6,11-12,17-18H2,1-2H3
- InChiKey: YHXSELHUXJAOLR-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 | solute carrier family 6 (neurotransmitter transporter), member 2 | Starlite/ChEMBL | References |
| Homo sapiens | histamine receptor H1 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 4 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 3 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 3 | 620 aa | 579 aa | 33.2 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 4 | 630 aa | 574 aa | 31.5 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 2 | 617 aa | 638 aa | 32.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0291991 | 0.5 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0291991 | 0.5 | 0.5 |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | 0.0291991 | 0.5 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0291991 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0291991 | 0.5 | 0.5 | |
| Echinococcus multilocularis | serotonin transporter | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291991 | 0.5 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0291991 | 0.5 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0291991 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of quinine effect after 72 hrs against chloroquine-resistant transporter 106/1'76N mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of chloroquine effect after 72 hrs against chloroquine-resistant transporter 106/1'76T mutant Plasmodium falciparum infected in human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of quinine effect after 72 hrs against chloroquine-resistant transporter 106/1'76I mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of quinine effect after 72 hrs against chloroquine-resistant transporter 106/1'76T mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of chloroquine effect after 72 hrs against chloroquine-resistant transporter 106/1'76I mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| Activity (functional) | Chemosensitizing activity as 500nM potentiation of chloroquine effect after 72 hrs against chloroquine-resistant transporter 106/1'76N mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 | |
| IC50 (functional) | = 596 nM | Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106/1'76N mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 |
| IC50 (functional) | = 3656 nM | Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106/1'76I mutant Plasmodium falciparum infected in human erythrocytes by SYBR green assay | ChEMBL. | 17846138 |
| IC50 (functional) | = 4499 nM | Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106/1'76T mutant Plasmodium falciparum infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 |
| IC50 (functional) | = 2.7 uM | Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 |
| IC50 (functional) | = 3.2 uM | Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes by SYBR green assay | ChEMBL. | 17846138 |
| IC50 (binding) | = 3.5 uM | Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells | ChEMBL. | 17846138 |
| IC50 (binding) | = 3.6 uM | Displacement of [3H]pyrilamine from human histamine receptor subtype 1 expressed in CHO cells | ChEMBL. | 17846138 |
| IC50 (binding) | > 10 uM | Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells | ChEMBL. | 17846138 |
| IC50 (binding) | > 10 uM | Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 0.17 | Chemosensitizing activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes as IC50 ratio desethylchloroquine +/- 500 nM drug by SYBR green assay | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 0.18 | Chemosensitizing activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes as IC50 ratio chloroquine +/- 500 nM by SYBR green assay | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 0.3 | Chemosensitizing activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes as IC50 ratio quinine +/- 500 nM by SYBR green assay | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 0.89 | Chemosensitizing activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes as IC50 ratio chloroquine +/- 500nM by SYBR green assay | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 1 | Chemosensitizing activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes as IC50 ratio quinine +/- 500 nM by SYBR green assay | ChEMBL. | 17846138 |
| Ratio IC50 (functional) | = 1.01 | Chemosensitizing activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes as IC50 ratio desethylchloroquine +/- 500 nM by SYBR green assay | ChEMBL. | 17846138 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 17846138 |
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: CHEMBL491889
Bibliographic References
1 literature reference was collected for this gene.
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