Detailed information for compound 1377335
Basic information
Technical information
- Name: Unnamed compound
- MW: 438.43 | Formula: C23H22N2O7
-
H donors: 2
H acceptors: 3
LogP: 3.36
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(c2c1cc(OC)c(c2)OC)O
- InChi: 1S/C23H22N2O7/c1-4-7-25-15-10-18(30-3)17(29-2)9-14(15)21(26)20(23(25)28)22(27)24-11-13-5-6-16-19(8-13)32-12-31-16/h4-6,8-10,26H,1,7,11-12H2,2-3H3,(H,24,27)
- InChiKey: BNIRPPSTJXLFRS-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 |
|---|---|---|---|---|
| Onchocerca volvulus | Deterin homolog | 0.0698 | 1 | 0.5 |
| Echinococcus granulosus | baculoviral IAP repeat containing protein | 0.0698 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0698 | 1 | 1 |
| Schistosoma mansoni | inhibitor of apoptosis protein | 0.0698 | 1 | 1 |
| Echinococcus granulosus | inhibitor of apoptosis protein | 0.0698 | 1 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0135 | 0.1822 | 0.1822 |
| Echinococcus multilocularis | inhibitor of apoptosis protein | 0.0698 | 1 | 1 |
| Onchocerca volvulus | 0.0698 | 1 | 0.5 | |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0135 | 0.1822 | 0.1822 |
| Loa Loa (eye worm) | hypothetical protein | 0.0698 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0698 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0135 | 0.1822 | 0.1822 |
| Echinococcus multilocularis | baculoviral IAP repeat containing protein | 0.0698 | 1 | 1 |
| Schistosoma mansoni | inhibitor of apoptosis (iap) domain family member | 0.0698 | 1 | 1 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0698 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0415 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1511518
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.