Detailed information for compound 1547087
Basic information
Technical information
- TDR Targets ID: 1547087
- Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin -2-ylpiperazine-1-carbonyl)-1H-quinazoline-2, 4-dione
- MW: 515.56 | Formula: C28H29N5O5
-
H donors: 1
H acceptors: 4
LogP: 2.84
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1OC)CCn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)N1CCN(CC1)c1ccccn1
- InChi: 1S/C28H29N5O5/c1-37-23-9-6-19(17-24(23)38-2)10-12-33-27(35)21-8-7-20(18-22(21)30-28(33)36)26(34)32-15-13-31(14-16-32)25-5-3-4-11-29-25/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,36)
- InChiKey: VLBDYKQXPJZPNL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[4-(2-pyridyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[oxo-[4-(2-pyridyl)-1-piperazinyl]methyl]-1H-quinazoline-2,4-dione
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[4-(2-pyridyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-quinone
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazin-1-yl)carbonyl-1H-quinazoline-2,4-dione
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
- MLS000660909
- SMR000310547
- EU-0027142
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | 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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 6.5733 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) | 11.2202 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 25.9185 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1731598
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.