Detailed information for compound 174486
Basic information
Technical information
- TDR Targets ID: 174486
- Name: N-[2-[[5-(dimethylaminomethyl)furan-2-yl]meth ylsulfanyl]ethyl]-4-nitropyridazin-3-amine
- MW: 337.397 | Formula: C14H19N5O3S
-
H donors: 1
H acceptors: 4
LogP: 1.66
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1ccc(o1)CSCCNc1nnccc1[N+](=O)[O-])C
- InChi: 1S/C14H19N5O3S/c1-18(2)9-11-3-4-12(22-11)10-23-8-7-15-14-13(19(20)21)5-6-16-17-14/h3-6H,7-10H2,1-2H3,(H,15,17)
- InChiKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4-nitro-pyridazin-3-amine
- N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-4-nitro-3-pyridazinamine
- N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4-nitro-pyridazin-3-amine
- dimethyl-[[5-[[2-[(4-nitropyridazin-3-yl)amino]ethylthio]methyl]-2-furyl]methyl]amine
- 142744-34-1
- 3-((2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-4-nitropyridazine
- 3-Pyridazinamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-4-nitro-
- N-(2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-4-nitro-3-pyridazinamine
- JWS-USC-75IX
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | cholinergic receptor, muscarinic 1, CNS | Starlite/ChEMBL | References |
| Homo sapiens | acetylcholinesterase (Yt blood group) | Starlite/ChEMBL | References |
| Rattus norvegicus | Muscarinic acetylcholine receptor M2 | Starlite/ChEMBL | References |
| Electrophorus electricus | Acetylcholinesterase | References | |
| Homo sapiens | butyrylcholinesterase | Starlite/ChEMBL | References |
| Equus caballus | Cholinesterase | 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 | acetylcholinesterase | 0.0327 | 0.8343 | 0.8343 |
| Echinococcus multilocularis | tumor protein p63 | 0.0355 | 0.951 | 0.951 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0327 | 0.8343 | 0.8343 |
| Chlamydia trachomatis | DNA topoisomerase I | 0.0367 | 1 | 0.5 |
| Trypanosoma brucei | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.013 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0367 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0367 | 1 | 1 |
| Schistosoma mansoni | brg-1 associated factor | 0.0367 | 1 | 1 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.013 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0327 | 0.8343 | 0.8343 |
| Brugia malayi | SWIB/MDM2 domain containing protein | 0.0367 | 1 | 1 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.013 | 0 | 0.5 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0367 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.013 | 0 | 0.5 |
| Loa Loa (eye worm) | SWIB/MDM2 domain-containing protein | 0.0367 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.0355 | 0.951 | 0.951 |
| Schistosoma mansoni | hypothetical protein | 0.0367 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0327 | 0.8343 | 0.8343 |
| Toxoplasma gondii | DNA topoisomerase domain-containing protein | 0.0367 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0367 | 1 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.0327 | 0.8343 | 0.8343 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0327 | 0.8343 | 0.8343 |
| Chlamydia trachomatis | SWIB complex protein | 0.0367 | 1 | 0.5 |
| Trypanosoma brucei | mitochondrial RNA binding complex 1 subunit | 0.013 | 0 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0327 | 0.8343 | 0.8343 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.013 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0367 | 1 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0367 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0327 | 0.8343 | 0.8343 |
| Echinococcus granulosus | acetylcholinesterase | 0.0327 | 0.8343 | 0.8343 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0367 | 1 | 1 |
| Toxoplasma gondii | SWIB/MDM2 domain-containing protein | 0.0367 | 1 | 1 |
| Brugia malayi | brahma associated protein 60 kDa | 0.0367 | 1 | 1 |
| Echinococcus multilocularis | Upstream activation factor subunit UAF30 | 0.0367 | 1 | 1 |
| Echinococcus granulosus | Upstream activation factor subunit UAF30 | 0.0367 | 1 | 1 |
| Loa Loa (eye worm) | brahma associated protein | 0.0367 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Onchocerca volvulus | 0.0367 | 1 | 1 | |
| Leishmania major | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.013 | 0 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0327 | 0.8343 | 0.8343 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0367 | 1 | 0.5 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.013 | 0 | 0.5 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.013 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0367 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0327 | 0.8343 | 0.8343 |
| Brugia malayi | Carboxylesterase family protein | 0.0327 | 0.8343 | 0.8343 |
| Plasmodium vivax | SWIB/MDM2 domain-containing protein, putative | 0.0367 | 1 | 0.5 |
| Echinococcus granulosus | SWI:SNF matrix associated | 0.0367 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0327 | 0.8343 | 0.8343 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Approx. lethal dose (ADMET) | < 180 | Approximate lethal dose in mice. | ChEMBL. | 1507203 |
| Approx. lethal dose (ADMET) | < 180 | Approximate lethal dose in mice. | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.47 uM | In vitro acetyl cholinesterase(AChE-I) inhibitory activity of the compound to determine its ability to reverse the cholinergic deficit characteristic of AD | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.47 uM | In vitro acetyl cholinesterase(AChE-I) inhibitory activity of the compound to determine its ability to reverse the cholinergic deficit characteristic of AD | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.47 uM | Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 8 mins followed by substrate addition by Ellman's method | LITERATURE. | 27769620 |
| IC50 (binding) | = 0.6 uM | Binding affinity of the compound against mouse Muscarinic acetylcholine receptor M2 using heart tissue and [3H]-N-methylscopolamine | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.6 uM | Binding affinity of the compound against mouse Muscarinic acetylcholine receptor M2 using heart tissue and [3H]-N-methylscopolamine | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.97 uM | Binding affinity of the compound against mouse Muscarinic acetylcholine receptor M1 using cerebral cortex and [3H]-pirenzepine | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.97 uM | Binding affinity of the compound against mouse Muscarinic acetylcholine receptor M1 using cerebral cortex and [3H]-pirenzepine | ChEMBL. | 1507203 |
| IC50 (binding) | = 10 uM | In vitro Butyrylcholinesterase inhibitory activity of the compound to determine its ability to reverse the cholinergic deficit characteristic of AD | ChEMBL. | 1507203 |
| IC50 (binding) | = 10 uM | In vitro Butyrylcholinesterase inhibitory activity of the compound to determine its ability to reverse the cholinergic deficit characteristic of AD | ChEMBL. | 1507203 |
| IC50 (binding) | = 10 uM | Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 8 mins followed by substrate addition by Ellman's method | LITERATURE. | 27769620 |
| Ileal activity (functional) | < 0.1 uM | Concentration of the compound required to potentiate the contraction of isolated rat ileum produced by 1 x 10 e -7 M Ach by 20 % | ChEMBL. | 1507203 |
| Inhibition (binding) | = 32 % | Displacement of [3H]QNB from muscarinic M3 receptor in rat brain homogenates at 1 uM after 60 mins relative to control | LITERATURE. | 27769620 |
| Inhibition (binding) | = 74 % | Displacement of [3H]QNB from muscarinic M4 receptor in rat brain homogenates at 1 uM after 60 mins relative to control | LITERATURE. | 27769620 |
| Inhibition (binding) | = 80 % | Displacement of [3H]QNB from muscarinic M1 receptor in rat brain homogenates at 1 uM after 60 mins relative to control | LITERATURE. | 27769620 |
| Inhibition (binding) | = 97 % | Displacement of [3H]QNB from muscarinic M2 receptor in rat brain homogenates at 1 uM after 60 mins relative to control | LITERATURE. | 27769620 |
| Ratio (binding) | = 0.06 | Ratio of IC50(M2 Receptor) to IC50(M1 Receptor) | ChEMBL. | 1507203 |
| Ratio (binding) | = 22 | Ratio of IC50(BChE-I) to IC50(AChE-I) | ChEMBL. | 1507203 |
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: CHEMBL321808
- PubChem: 6410685
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.