Detailed information for compound 1863491
Basic information
Technical information
- Name: Unnamed compound
- MW: 351.313 | Formula: C19H24Cl2N2
-
H donors: 0
H acceptors: 0
LogP: 5.37
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)c1ccc(cc1)c1ccccc1.Cl.Cl
- InChi: 1S/C19H22N2.2ClH/c1-20-11-17-13-21(14-18(17)12-20)19-9-7-16(8-10-19)15-5-3-2-4-6-15;;/h2-10,17-18H,11-14H2,1H3;2*1H/t17-,18+;;
- InChiKey: MGQACXRQFJPSRG-ULEYXFCOSA-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 | Neuronal acetylcholine receptor protein alpha-7 subunit | 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 |
|---|---|---|---|---|
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0086 | 0.4016 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0101 | 0.5052 | 1 |
| Echinococcus multilocularis | chromobox protein 1 | 0.0081 | 0.3653 | 0.8453 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 0.112 | 0.096 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0086 | 0.4016 | 0.4016 |
| Brugia malayi | Cation transporter family protein | 0.0101 | 0.5052 | 1 |
| Loa Loa (eye worm) | heterochromatin protein 1 | 0.0081 | 0.3653 | 0.6979 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 0.5 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 1 |
| Mycobacterium tuberculosis | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA | 0.017 | 1 | 1 |
| Onchocerca volvulus | Heterochromatin protein 1 homolog | 0.0045 | 0.112 | 0.1508 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0081 | 0.3653 | 0.3539 |
| Plasmodium falciparum | ATP-dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 1 |
| Echinococcus multilocularis | chromobox protein 1 | 0.0081 | 0.3653 | 0.8453 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0053 | 0.1674 | 0.2404 |
| Onchocerca volvulus | 0.0101 | 0.5052 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.1861 | 0.3107 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 1 |
| Schistosoma mansoni | chromobox protein | 0.0081 | 0.3653 | 0.6855 |
| Echinococcus granulosus | chromobox protein 1 | 0.0081 | 0.3653 | 0.8453 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0056 | 0.1861 | 0.3107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0101 | 0.5052 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0053 | 0.1674 | 0.2404 |
| Echinococcus granulosus | peptidase Clp S14 family | 0.0056 | 0.1905 | 0.0988 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 0.5 |
| Echinococcus multilocularis | peptidase Clp (S14 family) | 0.0056 | 0.1905 | 0.0988 |
| Schistosoma mansoni | chromobox protein | 0.0081 | 0.3653 | 0.6855 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 0.112 | 0.096 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0053 | 0.1674 | 0.2404 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0053 | 0.1674 | 0.2703 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0049 | 0.1366 | 0.121 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) | 0.0056 | 0.1905 | 0.1905 |
| Mycobacterium ulcerans | adenosylmethionine-8-amino-7-oxononanoate aminotransferase | 0.017 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 1 |
| Trichomonas vaginalis | acetylornithine aminotransferase, putative | 0.017 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0086 | 0.4016 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 0.112 | 0.1508 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0049 | 0.1366 | 0.121 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0101 | 0.5052 | 1 |
| Brugia malayi | Probable ClpP-like protease | 0.0086 | 0.4016 | 0.767 |
| Brugia malayi | Heterochromatin protein 1 | 0.0081 | 0.3653 | 0.6855 |
| Mycobacterium tuberculosis | Probable aminotransferase | 0.017 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0056 | 0.1861 | 0.2825 |
| Loa Loa (eye worm) | hypothetical protein | 0.0101 | 0.5052 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.4016 | 0.7762 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0053 | 0.1674 | 0.2404 |
| Loa Loa (eye worm) | hypothetical protein | 0.0094 | 0.4557 | 0.8931 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0086 | 0.4016 | 1 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0081 | 0.3653 | 0.3539 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0086 | 0.4016 | 0.5 |
| Schistosoma mansoni | peptidase Clp (S14 family) | 0.0086 | 0.4016 | 0.767 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0604 | 0.0393 |
| Onchocerca volvulus | 0.0101 | 0.5052 | 1 | |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0056 | 0.1861 | 0.2825 |
| Echinococcus granulosus | chromobox protein 1 | 0.0081 | 0.3653 | 0.8453 |
| Mycobacterium ulcerans | hypothetical protein | 0.017 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 0.5052 | 1 | |
| Onchocerca volvulus | Heterochromatin protein 1 homolog | 0.0049 | 0.1366 | 0.2038 |
| Brugia malayi | chromobox protein homolog 3 | 0.0045 | 0.112 | 0.1161 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 12 nM | Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane | ChEMBL. | 19552432 |
| Ki (binding) | > 100000 nM | Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane | ChEMBL. | 19552432 |
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: CHEMBL3216428
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.