Detailed information for compound 1432448
Basic information
Technical information
- Name: Unnamed compound
- MW: 380.48 | Formula: C23H28N2O3
-
H donors: 2
H acceptors: 2
LogP: 2.97
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
- InChi: 1S/C23H28N2O3/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-25-13-3-5-20(17-25)15-24-22(26)21-6-4-14-28-21/h4,6-10,14,20,27H,3,5,13,15-17H2,1-2H3,(H,24,26)
- InChiKey: USUTYJNZEIHMSL-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
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | acetylcholinesterase | 0.2487 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.2487 | 0.5 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.2487 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2487 | 0.5 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.2487 | 0.5 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.2487 | 0.5 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.2487 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2487 | 0.5 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.2487 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.2487 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.2487 | 0.5 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.2487 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.2387 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 4.6535 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1577078
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.