Detailed information for compound 2000254
Basic information
Technical information
- Name: Unnamed compound
- MW: 312.247 | Formula: C13H11F3N4O2
-
H donors: 3
H acceptors: 4
LogP: 1.69
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)c1cnc(nc1)NCc1cccc(c1)C(F)(F)F
- InChi: 1S/C13H11F3N4O2/c14-13(15,16)10-3-1-2-8(4-10)5-17-12-18-6-9(7-19-12)11(21)20-22/h1-4,6-7,22H,5H2,(H,20,21)(H,17,18,19)
- InChiKey: SJUIJVLRPWAUNU-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | histone deacetylase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 3 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 6 | 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 |
|---|---|---|---|---|---|
| Trypanosoma cruzi | histone deacetylase, putative | histone deacetylase 3 | 428 aa | 374 aa | 30.5 % |
| Trypanosoma brucei | histone deacetylase 2 | histone deacetylase 2 | 488 aa | 427 aa | 29.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Adenosine kinase-like | 0.0109 | 0.0103 | 0.0103 |
| Loa Loa (eye worm) | histone deacetylase | 0.0114 | 0.0123 | 0.0123 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0122 | 0.015 | 0.1242 |
| Mycobacterium tuberculosis | Adenosine kinase | 0.0109 | 0.0103 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.0103 | 0.0103 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0245 | 0.0597 | 1 |
| Echinococcus granulosus | adenosine kinase | 0.0109 | 0.0103 | 0.0854 |
| Brugia malayi | Ribokinase | 0.0109 | 0.0103 | 0.0103 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0245 | 0.0597 | 0.0597 |
| Schistosoma mansoni | histone deacetylase | 0.0245 | 0.0597 | 0.4937 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0245 | 0.0597 | 0.0597 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0114 | 0.0123 | 0.2063 |
| Echinococcus granulosus | ribokinase | 0.0109 | 0.0103 | 0.0854 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0245 | 0.0597 | 1 |
| Schistosoma mansoni | high-affinity cgmp-specific 35-cyclic phosphodiesterase | 0.0414 | 0.121 | 1 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0114 | 0.0123 | 0.2063 |
| Loa Loa (eye worm) | hypothetical protein | 0.0245 | 0.0597 | 0.0597 |
| Mycobacterium tuberculosis | 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) | 0.0109 | 0.0103 | 0.5 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0114 | 0.0123 | 0.1019 |
| Echinococcus multilocularis | pseudouridine metabolizing bifunctional protein | 0.0109 | 0.0103 | 0.0854 |
| Leishmania major | histone deacetylase, putative | 0.0114 | 0.0123 | 0.0405 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0245 | 0.0597 | 1 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Echinococcus multilocularis | ribokinase | 0.0109 | 0.0103 | 0.0854 |
| Echinococcus granulosus | high affinity cgmp specific 3' 5' cyclic | 0.0414 | 0.121 | 1 |
| Echinococcus multilocularis | histone deacetylase | 0.0114 | 0.0123 | 0.1019 |
| Brugia malayi | Histone deacetylase family protein | 0.0114 | 0.0123 | 0.0123 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0245 | 0.0597 | 0.4937 |
| Onchocerca volvulus | 0.284 | 1 | 1 | |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0245 | 0.0597 | 0.4937 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0114 | 0.0123 | 0.0123 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0245 | 0.0597 | 0.4937 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0245 | 0.0597 | 1 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0114 | 0.0123 | 0.1019 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Trypanosoma brucei | ribokinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Toxoplasma gondii | 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein | 0.0414 | 0.121 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0114 | 0.0123 | 0.2063 |
| Brugia malayi | histone deacetylase 3 (HD3) | 0.0245 | 0.0597 | 0.0597 |
| Mycobacterium tuberculosis | Ribokinase RbsK | 0.0109 | 0.0103 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0114 | 0.0123 | 0.1019 |
| Plasmodium falciparum | 3',5'-cyclic nucleotide phosphodiesterase, putative | 0.0414 | 0.121 | 1 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0245 | 0.0597 | 0.4937 |
| Toxoplasma gondii | kinase, pfkB family protein | 0.0109 | 0.0103 | 0.0854 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0245 | 0.0597 | 1 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Onchocerca volvulus | Putative pyridoxal kinase | 0.0109 | 0.0103 | 0.0103 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0114 | 0.0123 | 0.2063 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Brugia malayi | Histone deacetylase 1 | 0.0245 | 0.0597 | 0.0597 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0114 | 0.0123 | 0.1019 |
| Echinococcus multilocularis | adenosine kinase | 0.0109 | 0.0103 | 0.0854 |
| Schistosoma mansoni | adenosine kinase | 0.0109 | 0.0103 | 0.0854 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0114 | 0.0123 | 0.1019 |
| Mycobacterium leprae | Probable adenosine kinase adk | 0.0109 | 0.0103 | 0.5 |
| Schistosoma mansoni | adenosine kinase | 0.0109 | 0.0103 | 0.0854 |
| Schistosoma mansoni | ribokinase | 0.0109 | 0.0103 | 0.0854 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0245 | 0.0597 | 0.4937 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Mycobacterium ulcerans | fructokinase, PfkB | 0.0109 | 0.0103 | 0.5 |
| Leishmania major | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Onchocerca volvulus | Ribokinase homolog | 0.0109 | 0.0103 | 0.0103 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0245 | 0.0597 | 1 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0114 | 0.0123 | 0.1019 |
| Toxoplasma gondii | kinase, pfkB family protein | 0.0109 | 0.0103 | 0.0854 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0245 | 0.0597 | 1 |
| Echinococcus granulosus | pseudouridine metabolizing bifunctional protein | 0.0109 | 0.0103 | 0.0854 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Trypanosoma cruzi | ribokinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Echinococcus multilocularis | high affinity cgmp specific 3' 5' cyclic | 0.0414 | 0.121 | 1 |
| Brugia malayi | Histone deacetylase family protein | 0.0114 | 0.0123 | 0.0123 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0122 | 0.015 | 0.1242 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0114 | 0.0123 | 0.1019 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0114 | 0.0123 | 0.1019 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0114 | 0.0123 | 0.1019 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0245 | 0.0597 | 0.4937 |
| Plasmodium vivax | histone deacetylase, putative | 0.0114 | 0.0123 | 0.2063 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0245 | 0.0597 | 0.0597 |
| Schistosoma mansoni | histone deacetylase | 0.0245 | 0.0597 | 0.4937 |
| Leishmania major | histone deacetylase, putative | 0.0114 | 0.0123 | 0.0405 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Mycobacterium ulcerans | carbohydrate kinase CbhK | 0.0109 | 0.0103 | 0.5 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0114 | 0.0123 | 0.2063 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0122 | 0.015 | 0.1242 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.0103 | 0.0103 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Giardia lamblia | Histone deacetylase | 0.0245 | 0.0597 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0245 | 0.0597 | 1 |
| Echinococcus granulosus | histone deacetylase | 0.0114 | 0.0123 | 0.1019 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0114 | 0.0123 | 0.2063 |
| Trypanosoma brucei | ribokinase, putative | 0.0109 | 0.0103 | 0.1729 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0245 | 0.0597 | 0.4363 |
| Loa Loa (eye worm) | hypothetical protein | 0.284 | 1 | 1 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0114 | 0.0123 | 0.2063 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2 nM | Enzyme Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 38 nM | Enzyme Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 56 nM | BindingDB_Patents: Enzyme Assay. Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature. | ChEMBL. | No reference |
| IC50 (binding) | = 70 nM | Enzyme Assay | BINDINGDB. | 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: CHEMBL3655923
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.