Detailed information for compound 176347
Basic information
Technical information
- TDR Targets ID: 176347
- Name: 1-N-(2-dimethylaminoethyl)-3-N-[2-[[5-(dimeth ylaminomethyl)furan-2-yl]methylsulfanyl]ethyl ]-4,6-dinitrobenzene-1,3-diamine
- MW: 466.554 | Formula: C20H30N6O5S
-
H donors: 2
H acceptors: 4
LogP: 3.8
Rotable bonds: 14
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])C
- InChi: 1S/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3
- InChiKey: LFSPBUWIBYIALD-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N1-(2-dimethylaminoethyl)-N3-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
- N1-(2-dimethylaminoethyl)-N3-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-4,6-dinitrobenzene-1,3-diamine
- N1-(2-dimethylaminoethyl)-N3-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
- [5-[[2-[5-(2-dimethylaminoethylamino)-2,4-dinitro-anilino]ethylthio]methyl]-2-furyl]methyl-dimethyl-amine
- N-(2-dimethylaminoethyl)-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitrobenzene-1,3-diamine
- N-(2-dimethylaminoethyl)-N'-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
- N-(2-dimethylaminoethyl)-N'-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-4,6-dinitrobenzene-1,3-diamine
- 2-dimethylaminoethyl-[5-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethylamino]-2,4-dinitro-phenyl]amine
- N-(2-dimethylaminoethyl)-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
- 142744-21-6
- 1,3-Benzenediamine, N-(2-(dimethylamino)ethyl)-N'-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-4,6-dinitro-
- BRN 5838753
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | butyrylcholinesterase | Starlite/ChEMBL | References |
| Homo sapiens | acetylcholinesterase (Yt blood group) | Starlite/ChEMBL | References |
| Rattus norvegicus | Muscarinic acetylcholine receptor M2 | Starlite/ChEMBL | References |
| Mus musculus | cholinergic receptor, muscarinic 1, CNS | 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) | TK/ALK protein kinase | 0.3944 | 0.9996 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0465 | 0.0661 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2575 | 0.6323 | 0.6323 |
| Loa Loa (eye worm) | hypothetical protein | 0.2512 | 0.6153 | 0.6155 |
| Loa Loa (eye worm) | TK/KIN16 protein kinase | 0.0227 | 0.0022 | 0.0022 |
| Loa Loa (eye worm) | TK protein kinase | 0.2575 | 0.6323 | 0.6325 |
| Echinococcus multilocularis | MAM | 0.0465 | 0.0661 | 0.1045 |
| Loa Loa (eye worm) | hypothetical protein | 0.0465 | 0.0661 | 0.0661 |
| Schistosoma mansoni | hypothetical protein | 0.0465 | 0.0661 | 1 |
| Brugia malayi | hypothetical protein | 0.0465 | 0.0661 | 0.0661 |
| Loa Loa (eye worm) | hypothetical protein | 0.0465 | 0.0661 | 0.0661 |
| Echinococcus granulosus | MAM | 0.0465 | 0.0661 | 0.1045 |
| Loa Loa (eye worm) | hypothetical protein | 0.0465 | 0.0661 | 0.0661 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0227 | 0.0022 | 0.0022 |
| Echinococcus granulosus | tyrosine protein kinase | 0.2575 | 0.6323 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase | 0.2575 | 0.6323 | 1 |
| Onchocerca volvulus | 0.052 | 0.0809 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.3416 | 0.8579 | 0.8582 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Approx. lethal dose (ADMET) | > 150 | Approximate lethal dose in mice. | ChEMBL. | 1507203 |
| Change from control (functional) | = 103.2 % | Percent change in brain Acetylcholine content in the mouse brain using GC/MS methodology. | ChEMBL. | 1507203 |
| Change from control (functional) | = 103.2 % | Percent change in brain Acetylcholine content in the mouse brain using GC/MS methodology. | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.38 uM | Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.38 uM | Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.52 uM | In vitro inhibition of human acetylcholinesterase. | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.52 uM | In vitro inhibition of human acetylcholinesterase. | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.67 uM | Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex | ChEMBL. | 1507203 |
| IC50 (binding) | = 0.67 uM | Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex | ChEMBL. | 1507203 |
| IC50 (binding) | = 1.4 uM | In vitro inhibition of human butryl cholinesterase. | ChEMBL. | 1507203 |
| IC50 (binding) | = 1.4 uM | In vitro inhibition of human butryl cholinesterase. | ChEMBL. | 1507203 |
| Ileal activity (functional) | < 0.01 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 |
| Ratio (binding) | = 0.57 | Ratio of IC50 (muscarinic acetylcholine receptor M2) to IC50 (muscarinic acetylcholine receptor M1) | ChEMBL. | 1507203 |
| Ratio (binding) | = 2.8 | 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: CHEMBL106348
- PubChem: 3072507
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.