Detailed information for compound 1405667
Basic information
Technical information
- TDR Targets ID: 1405667
- Name: 4-[(3,5-dimethoxyphenyl)amino]-3-phenylbut-3- en-2-one
- MW: 297.348 | Formula: C18H19NO3
-
H donors: 1
H acceptors: 1
LogP: 3.86
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(N/C=C(/c2ccccc2)\C(=O)C)cc(c1)OC
- InChi: 1S/C18H19NO3/c1-13(20)18(14-7-5-4-6-8-14)12-19-15-9-16(21-2)11-17(10-15)22-3/h4-12,19H,1-3H3/b18-12+
- InChiKey: FMYWSDMFFLZXRQ-LDADJPATSA-N
Network
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Synonyms
- (Z)-4-[(3,5-dimethoxyphenyl)amino]-3-phenylbut-3-en-2-one
- 4-[(3,5-dimethoxyphenyl)amino]-3-phenyl-but-3-en-2-one
- (Z)-4-[(3,5-dimethoxyphenyl)amino]-3-phenyl-but-3-en-2-one
- 7M-710
- 4-(3,5-dimethoxyanilino)-3-phenyl-3-buten-2-one
- MLS000326188
- SMR000170396
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucosidase, alpha | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0062 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0062 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0062 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0062 | 0.0062 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0062 | 1 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0062 | 0.0062 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.3115 | 0.3115 |
| Giardia lamblia | Hypothetical protein | 0.0091 | 0.3115 | 0.5 |
| Schistosoma mansoni | alpha-glucosidase | 0.0169 | 0.821 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0062 | 1 |
| Brugia malayi | Fibroblast growth factor family protein | 0.0091 | 0.3115 | 0.3115 |
| Schistosoma mansoni | alpha-glucosidase | 0.0169 | 0.821 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0062 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0062 | 0.0075 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0062 | 0.0075 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0062 | 0.0062 |
| Onchocerca volvulus | 0.0114 | 0.4581 | 0.5 | |
| Brugia malayi | Fibroblast growth factor family protein | 0.0091 | 0.3115 | 0.3115 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0062 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.3115 | 0.3115 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0062 | 0.5 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0062 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0062 | 0.0062 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0062 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0062 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 50 um | PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] | ChEMBL. | No reference |
| Potency (functional) | = 0.3981 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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: CHEMBL1544648
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.