Detailed information for compound 256669
Basic information
Technical information
- Name: Unnamed compound
- MW: 285.77 | Formula: C13H20ClN3O2
-
H donors: 1
H acceptors: 1
LogP: 2.35
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O/N=C/c1[n+](COCCC#C)ccn1C(C)(C)C.[Cl-]
- InChi: 1S/C13H19N3O2.ClH/c1-5-6-9-18-11-15-7-8-16(13(2,3)4)12(15)10-14-17;/h1,7-8,10H,6,9,11H2,2-4H3;1H
- InChiKey: KEARFJRVHQAQHF-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 339 uM | Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes | ChEMBL. | 2913311 |
| IC50 (binding) | = 339 uM | Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes | ChEMBL. | 2913311 |
| kHOX (functional) | = 38 M-1 min-1 | Effective rate constant of the compound for reactivation of AchE in human | ChEMBL. | 2913311 |
| kHOX (functional) | = 38 M-1 min-1 | Effective rate constant of the compound for reactivation of AchE in human | ChEMBL. | 2913311 |
| kOX (binding) | = 133 M-1 min-1 | Bimolecular rate constant for reactivation of AchE in human erythrocytes | ChEMBL. | 2913311 |
| kOX (binding) | = 133 M-1 min-1 | Bimolecular rate constant for reactivation of AchE in human erythrocytes | ChEMBL. | 2913311 |
| Kr (binding) | = 2170000 M | Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes | ChEMBL. | 2913311 |
| Kr (binding) | = 2170000 M | Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes | ChEMBL. | 2913311 |
| kr (binding) | = 29000 min-1 | Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes | ChEMBL. | 2913311 |
| kr (binding) | = 29000 min-1 | Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes | ChEMBL. | 2913311 |
| LD50 (ADMET) | = 0.32 mM kg-1 | Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse | ChEMBL. | 2913311 |
| LD50 (ADMET) | = 0.32 mM kg-1 | Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse | ChEMBL. | 2913311 |
| logD (ADMET) | = -1.84 | Partition coefficient (logD7.6) | ChEMBL. | 2913311 |
| pKa | = 7.84 | Ionization constant (pKa) | ChEMBL. | 2913311 |
| Survival (ADMET) | = 0 | Number of surviving mice was calculated after the administration of 25 mg/kg compound and 11.2 mg/kg of atropine sulfate and 25 mg/kg (1/4LD50) of 2-PAMCl | ChEMBL. | 2913311 |
| Survival (ADMET) | = 0 | Number of surviving mice was calculated after the administration of 11.2 mg/kg of atropine sulfate, 1/8 LD50 of drug with 2-PAMCl used as base line | ChEMBL. | 2913311 |
| Survival (ADMET) | = 0 | Number of surviving mice was calculated after the administration of 11.2 mg/kg of atropine sulfate, 1/16 LD50 of drug with 2-PAMCl used as base line | ChEMBL. | 2913311 |
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: CHEMBL355986
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.