Detailed information for compound 1410678
Basic information
Technical information
- TDR Targets ID: 1410678
- Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[4-(2-hy droxyethyl)piperazin-1-yl]methyl]chromen-2-on e
- MW: 440.489 | Formula: C24H28N2O6
-
H donors: 2
H acceptors: 3
LogP: 2.1
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccc(c(c1)OC)OC
- InChi: 1S/C24H28N2O6/c1-30-21-6-4-16(14-22(21)31-2)18-13-17-3-5-20(28)19(23(17)32-24(18)29)15-26-9-7-25(8-10-26)11-12-27/h3-6,13-14,27-28H,7-12,15H2,1-2H3
- InChiKey: ZWNGWUYEAVLYPK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-chromenone
- 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]coumarin
- G786-1953
- NCGC00134370-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | peptidyl-prolyl cis-trans isomerase, putative | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | 163 aa | 133 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | rotamase, putative | 0.004 | 0.0429 | 0.0786 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-B | 0.0051 | 0.11 | 1 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0175 | 0.8545 | 0.8545 |
| Brugia malayi | hypothetical protein | 0.0065 | 0.1914 | 0.1914 |
| Echinococcus granulosus | inhibitor of apoptosis protein | 0.0199 | 1 | 1 |
| Brugia malayi | Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 | 0.004 | 0.0429 | 0.0429 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0926 | 0.0926 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0049 | 0.0926 | 0.0926 |
| Echinococcus multilocularis | baculoviral IAP repeat containing protein | 0.0199 | 1 | 1 |
| Echinococcus granulosus | baculoviral IAP repeat containing protein | 0.0199 | 1 | 1 |
| Echinococcus granulosus | apoptotic protease activating factor 1 | 0.0065 | 0.1914 | 0.1551 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-A | 0.0051 | 0.11 | 1 |
| Plasmodium falciparum | histone acetyltransferase GCN5 | 0.0047 | 0.0842 | 0.5 |
| Loa Loa (eye worm) | acetyltransferase | 0.0175 | 0.8545 | 0.8545 |
| Echinococcus multilocularis | caspase 2 | 0.0065 | 0.1914 | 0.1551 |
| Onchocerca volvulus | 0.0199 | 1 | 1 | |
| Trichomonas vaginalis | cat eye syndrome critical region protein 2, cscr2, putative | 0.0051 | 0.11 | 1 |
| Echinococcus multilocularis | apoptotic protease activating factor 1 | 0.0065 | 0.1914 | 0.1551 |
| Loa Loa (eye worm) | Pin1-type peptidyl-prolyl cis-trans isomerase | 0.004 | 0.0429 | 0.0429 |
| Brugia malayi | Cell death protein 3 precursor | 0.0065 | 0.1914 | 0.1914 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.017 | 0.8249 | 0.8171 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0051 | 0.11 | 1 |
| Leishmania major | peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative | 0.0039 | 0.0372 | 0.5 |
| Echinococcus granulosus | caspase 2 | 0.0065 | 0.1914 | 0.1551 |
| Schistosoma mansoni | hypothetical protein | 0.0199 | 1 | 1 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0065 | 0.1914 | 0.1914 |
| Giardia lamblia | Histone acetyltransferase GCN5 | 0.0047 | 0.0842 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0199 | 1 | 1 |
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0175 | 0.8545 | 0.848 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0049 | 0.0926 | 0.0926 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 0.1914 | 0.1914 |
| Onchocerca volvulus | Deterin homolog | 0.0199 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0199 | 1 | 1 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0199 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 0.1914 | 0.1914 |
| Schistosoma mansoni | inhibitor of apoptosis (iap) domain family member | 0.0199 | 1 | 1 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.0051 | 0.11 | 0.0701 |
| Schistosoma mansoni | hypothetical protein | 0.0065 | 0.1914 | 0.1914 |
| Plasmodium vivax | histone acetyltransferase GCN5, putative | 0.0051 | 0.11 | 0.5 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase/rotamase, putative | 0.0039 | 0.0372 | 0.5 |
| Echinococcus multilocularis | inhibitor of apoptosis protein | 0.0199 | 1 | 1 |
| Entamoeba histolytica | acetyltransferase, GNAT family | 0.0047 | 0.0842 | 1 |
| Schistosoma mansoni | inhibitor of apoptosis protein | 0.0199 | 1 | 1 |
| Schistosoma mansoni | rotamase | 0.004 | 0.0429 | 0.0429 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.0372 | 0.5 |
| Brugia malayi | acetyltransferase, GNAT family protein | 0.0175 | 0.8545 | 0.8545 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.0372 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0049 | 0.0926 | 0.0926 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.004 | 0.0429 | 0.0786 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) | 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) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
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: CHEMBL1552774
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.