Detailed information for compound 1954629
Basic information
Technical information
- Name: Unnamed compound
- MW: 368.817 | Formula: C19H17ClN4O2
-
H donors: 0
H acceptors: 3
LogP: 2.07
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)C1N(c2ccc(=O)n(c2)C)C(=O)c2c1c(C)n(n2)C
- InChi: 1S/C19H17ClN4O2/c1-11-16-17(21-23(11)3)19(26)24(14-8-9-15(25)22(2)10-14)18(16)12-4-6-13(20)7-5-12/h4-10,18H,1-3H3
- InChiKey: LPLJCQTWKUNXIE-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | bromodomain containing 2 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain containing 4 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain containing 3 | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.016 | 0.3163 | 0.3163 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Entamoeba histolytica | bromodomain-containing protein | 0.0115 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0143 | 0.1964 | 0.1964 |
| Entamoeba histolytica | bromodomain-containing protein | 0.0115 | 0 | 0.5 |
| Echinococcus multilocularis | bromodomain containing 2 | 0.0258 | 1 | 1 |
| Giardia lamblia | Kinase, putative | 0.0115 | 0 | 0.5 |
| Trichomonas vaginalis | bromodomain containing protein, putative | 0.016 | 0.3163 | 0.3163 |
| Toxoplasma gondii | bromodomain-containing protein | 0.0115 | 0 | 0.5 |
| Entamoeba histolytica | bromodomain-containing protein | 0.0115 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.016 | 0.3163 | 0.3163 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.016 | 0.3163 | 0.3163 |
| Schistosoma mansoni | bromodomain-containing protein 3 brd3 | 0.0258 | 1 | 0.5 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0258 | 1 | 1 |
| Onchocerca volvulus | 0.0115 | 0 | 0.5 | |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.016 | 0.3163 | 0.3163 |
| Brugia malayi | Bromodomain containing protein | 0.0258 | 1 | 0.5 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0258 | 1 | 1 |
| Echinococcus granulosus | bromodomain containing 2 | 0.0258 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 580 nM | BindingDB_Patents: TR-FRET In-Vitro Binding Assay. All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes. | 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: CHEMBL3650856
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.