Detailed information for compound 890692
Basic information
Technical information
- TDR Targets ID: 890692
- Name: 4-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(4-meth oxyphenyl)prop-2-enoyl]amino]benzoic acid
- MW: 446.452 | Formula: C25H22N2O6
-
H donors: 3
H acceptors: 4
LogP: 3.7
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)/C=C(\C(=O)Nc1ccc(cc1)C(=O)O)/NC(=O)c1ccccc1OC
- InChi: 1S/C25H22N2O6/c1-32-19-13-7-16(8-14-19)15-21(27-23(28)20-5-3-4-6-22(20)33-2)24(29)26-18-11-9-17(10-12-18)25(30)31/h3-15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)/b21-15+
- InChiKey: ZXAVQMGCJLQBST-RCCKNPSSSA-N
Network
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Synonyms
- 4-[[(E)-3-(4-methoxyphenyl)-2-[[(2-methoxyphenyl)-oxomethyl]amino]-1-oxoprop-2-enyl]amino]benzoic acid
- 4-[[(E)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)acryloyl]amino]benzoic acid
- 4-[[(E)-3-(4-methoxyphenyl)-2-[(2-methoxyphenyl)carbonylamino]prop-2-enoyl]amino]benzoic acid
- AL-281/14557045
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 | histone acetyltransferase KAT2B | 0.0054 | 0.1855 | 0.177 |
| Echinococcus multilocularis | zinc finger protein | 0.0028 | 0.0149 | 0.0046 |
| Schistosoma mansoni | zinc finger protein | 0.0028 | 0.0149 | 0.0047 |
| Brugia malayi | acetyltransferase, GNAT family protein | 0.0178 | 0.9838 | 0.9829 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.1338 | 0.1338 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3287 | 0.3287 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-A | 0.0054 | 0.1855 | 0.5 |
| Entamoeba histolytica | acetyltransferase, GNAT family | 0.0047 | 0.1393 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.3863 | 0.3863 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3287 | 0.2885 |
| Brugia malayi | Bromodomain containing protein | 0.0095 | 0.4473 | 0.4142 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3287 | 0.2885 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3287 | 0.327 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3287 | 0.327 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3287 | 0.3287 |
| Brugia malayi | Bromodomain containing protein | 0.0051 | 0.161 | 0.1107 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3287 | 0.327 |
| Plasmodium falciparum | histone acetyltransferase GCN5 | 0.0047 | 0.1393 | 0.5 |
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0178 | 0.9838 | 0.9837 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0054 | 0.1855 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3287 | 0.2885 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3287 | 0.3287 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3287 | 0.327 |
| Echinococcus granulosus | zinc finger protein | 0.0028 | 0.0149 | 0.0046 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3287 | 0.3217 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.017 | 0.9336 | 0.933 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-B | 0.0054 | 0.1855 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0076 | 0.328 | 0.321 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3287 | 0.3217 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3287 | 0.327 |
| Giardia lamblia | Histone acetyltransferase GCN5 | 0.0047 | 0.1393 | 0.5 |
| Trichomonas vaginalis | cat eye syndrome critical region protein 2, cscr2, putative | 0.0054 | 0.1855 | 0.5 |
| Loa Loa (eye worm) | acetyltransferase | 0.0178 | 0.9838 | 0.9838 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0053 | 0.18 | 0.18 |
| Plasmodium vivax | histone acetyltransferase GCN5, putative | 0.0054 | 0.1855 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.1148 | 0.1056 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0178 | 0.9838 | 1 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0076 | 0.328 | 0.321 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.1148 | 0.1056 |
| Schistosoma mansoni | bromodomain containing protein | 0.0081 | 0.3559 | 0.355 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.1949 | 0.1949 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 9.285 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 (binding) | 17.7828 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (binding) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | 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: CHEMBL1322703
- Search by Saint Jude
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.