Detailed information for compound 76901
Basic information
Technical information
- TDR Targets ID: 76901
- Name: 9-(4,4-diphenylbutylamino)-1,2,3,4-tetrahydro acridin-1-ol
- MW: 422.561 | Formula: C29H30N2O
-
H donors: 2
H acceptors: 2
LogP: 6.23
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OC1CCCc2c1c(NCCCC(c1ccccc1)c1ccccc1)c1c(n2)cccc1
- InChi: 1S/C29H30N2O/c32-27-19-9-18-26-28(27)29(24-15-7-8-17-25(24)31-26)30-20-10-16-23(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,17,23,27,32H,9-10,16,18-20H2,(H,30,31)
- InChiKey: BLNORRZQXAGKJT-UHFFFAOYSA-N
Network
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Synonyms
- 9-[4,4-di(phenyl)butylamino]-1,2,3,4-tetrahydroacridin-1-ol
- 104648-39-7
- 1-Acridinol, 1,2,3,4-tetrahydro-9-((4,4-diphenylbutyl)amino)-
- 9-((4,4-Diphenylbutyl)amino)-1,2,3,4-tetrahydro-1-acridinol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Dopamine transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Norepinephrine transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.0168 | 0.4905 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0168 | 0.4905 | 0.5 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0292 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0168 | 0.4905 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.005 | 0 | 0.5 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0168 | 0.4905 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0168 | 0.4905 | 0.5 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0168 | 0.4905 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0292 | 1 | 1 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0168 | 0.4905 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.005 | 0 | 0.5 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.005 | 0 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0168 | 0.4905 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 0.3033 | 0.3033 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0292 | 1 | 1 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0123 | 0.3033 | 0.3033 |
| Leishmania major | monoglyceride lipase, putative | 0.0168 | 0.4905 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.3033 | 0.3033 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0168 | 0.4905 | 0.5 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0168 | 0.4905 | 0.5 |
| Brugia malayi | amidase | 0.0123 | 0.3033 | 0.3033 |
| Plasmodium vivax | PST-A protein | 0.0168 | 0.4905 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0292 | 1 | 1 |
| Echinococcus multilocularis | serotonin transporter | 0.0292 | 1 | 1 |
| Chlamydia trachomatis | Ssodium-dependent amino acid transporter | 0.005 | 0 | 0.5 |
| Onchocerca volvulus | 0.0292 | 1 | 1 | |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.0168 | 0.4905 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0168 | 0.4905 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0292 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 1 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 0.3033 | 0.3033 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.005 | 0 | 0.5 |
| Mycobacterium ulcerans | lysophospholipase | 0.0168 | 0.4905 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0292 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 1 | 1 |
| Plasmodium falciparum | esterase, putative | 0.0168 | 0.4905 | 1 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 0.3033 | 0.3033 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 1 | 1 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0168 | 0.4905 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 0.3033 | 0.3033 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.005 | 0 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0168 | 0.4905 | 1 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.0168 | 0.4905 | 0.5 |
| Schistosoma mansoni | amidase | 0.0123 | 0.3033 | 0.3033 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0168 | 0.4905 | 0.5 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0292 | 1 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0168 | 0.4905 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0168 | 0.4905 | 0.5 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0168 | 0.4905 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Animals (functional) | = 0 % | Reversal of scopolamine-induced memory impairment in mice at 2.5 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 0 % | Reversal of scopolamine-induced memory impairment in mice at 2.5 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 0.31 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 0.63 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 5 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 0.31 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 0.63 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 6 % | Reversal of scopolamine-induced memory impairment in mice at 5 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 13 % | Reversal of scopolamine-induced memory impairment in mice at 1.25 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 13 % | Reversal of scopolamine-induced memory impairment in mice at 1.25 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 20 % | Reversal of scopolamine-induced memory impairment in mice at 0.16 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| Animals (functional) | = 20 % | Reversal of scopolamine-induced memory impairment in mice at 0.16 mg/Kg administered subcutaneously. | ChEMBL. | 2754707 |
| IC50 (functional) | = 1.5 uM | Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar | ChEMBL. | 2754707 |
| IC50 (functional) | = 1.5 uM | Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar | ChEMBL. | 2754707 |
| IC50 (functional) | = 2.1 uM | Inhibition of the reuptake of dopamine in rat corpora striata. | ChEMBL. | 2754707 |
| IC50 (functional) | = 2.1 uM | Inhibition of the reuptake of dopamine in rat corpora striata. | ChEMBL. | 2754707 |
| IC50 (functional) | = 5.7 uM | Inhibition of serotonin reuptake in rat whole brains without cerebellum | ChEMBL. | 2754707 |
| IC50 (functional) | = 5.7 uM | Inhibition of serotonin reuptake in rat whole brains without cerebellum | ChEMBL. | 2754707 |
| IC50 (binding) | = 49.3 uM | In vitro inhibition against acetylcholinesterase in rat striata. | ChEMBL. | 2754707 |
| IC50 (binding) | = 49.3 uM | In vitro inhibition against acetylcholinesterase in rat striata. | ChEMBL. | 2754707 |
| LD50 (ADMET) | > 80 mg kg-1 | Toxicity evaluated in rats after intraperitoneal administration. | ChEMBL. | 2754707 |
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: CHEMBL53666
- PubChem: 3025631
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.