Detailed information for compound 2127169
Basic information
Technical information
- Name: Unnamed compound
- MW: 456.217 | Formula: C24H29FN4O4
-
H donors: 5
H acceptors: 4
LogP: 2.78
Rotable bonds: 12
Rule of 5 violations (Lipinski): 0 - SMILES: ONC(=O)CCCCCCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(F)cc2
- InChi: InChI=1S/C24H29FN4O4/c1-14-20(13-18-17-12-16(25)9-10-19(17)28-23(18)31)27-15(2)22(14)24(32)26-11-7-5-3-4-6-8-21(30)29-33/h9-10,12-13,27,33H,3-8,11H2,1-2H3,(H,26,32)(H,28,31)(H,29,30)/b18-13-
- InChiKey: OJAXFYQDXOECDS-AQTBWJFISA-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 10 | No references | |
| Homo sapiens | histone deacetylase 8 | No references | |
| Homo sapiens | histone deacetylase 1 | No references | |
| Homo sapiens | platelet-derived growth factor receptor, beta polypeptide | No references | |
| Homo sapiens | histone deacetylase 2 | No references | |
| Homo sapiens | histone deacetylase 3 | 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 brucei | histone deacetylase 2 | histone deacetylase 2 | 488 aa | 427 aa | 29.0 % |
| Plasmodium falciparum | histone deacetylase 1 | histone deacetylase 8 | 286 aa | 241 aa | 44.8 % |
| Trypanosoma cruzi | histone deacetylase, putative | histone deacetylase 3 | 428 aa | 374 aa | 30.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus multilocularis | histone deacetylase | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus granulosus | neurotracting:lsamp:neurotrimin:obcam | 0.0015 | 0.0139 | 0.0139 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0274 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0274 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0274 | 1 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Brugia malayi | histone deacetylase 11 | 0.011 | 0.3738 | 0.3738 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus multilocularis | roundabout 2 | 0.0018 | 0.0248 | 0.0248 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0274 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0274 | 1 | 1 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Brugia malayi | Histone deacetylase family protein | 0.0161 | 0.5677 | 0.5677 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0161 | 0.5677 | 0.3095 |
| Brugia malayi | Histone deacetylase family protein | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus multilocularis | neuroglian | 0.0014 | 0.0109 | 0.0109 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0274 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0274 | 1 | 1 |
| Plasmodium vivax | histone deacetylase, putative | 0.0161 | 0.5677 | 0.3095 |
| Schistosoma mansoni | histone deacetylase | 0.0274 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0274 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.1511 | 0.1511 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.011 | 0.3738 | 0.3738 |
| Schistosoma mansoni | nephrin | 0.0014 | 0.0109 | 0.0109 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0161 | 0.5677 | 0.3095 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.011 | 0.3738 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0274 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0274 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0274 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase | 0.0161 | 0.5677 | 0.5677 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0161 | 0.5677 | 0.3095 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0161 | 0.5677 | 0.5677 |
| Loa Loa (eye worm) | TK/KIN16 protein kinase | 0.0016 | 0.0178 | 0.0178 |
| Leishmania major | histone deacetylase, putative | 0.0274 | 1 | 1 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0274 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0274 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0274 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Schistosoma mansoni | histone deacetylase 1 2 3 | 0.011 | 0.3738 | 0.3738 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0016 | 0.0178 | 0.0178 |
| Loa Loa (eye worm) | histone deacetylase | 0.0161 | 0.5677 | 0.5677 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0248 | 0.0248 |
| Giardia lamblia | Histone deacetylase | 0.0274 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 0.3738 | 0.3738 |
| Leishmania major | histone deacetylase, putative | 0.0274 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 8 | 0.011 | 0.3738 | 0.3738 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0274 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0139 | 0.0139 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0274 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0161 | 0.5677 | 0.3095 |
| Echinococcus granulosus | neuroglian | 0.0014 | 0.0109 | 0.0109 |
| Echinococcus granulosus | roundabout 2 | 0.0018 | 0.0248 | 0.0248 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0274 | 1 | 0.5 |
| Echinococcus granulosus | twitchin | 0.0014 | 0.0109 | 0.0109 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.1511 | 0.1511 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0161 | 0.5677 | 0.3095 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0274 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 8 | 0.011 | 0.3738 | 0.3738 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0161 | 0.5677 | 0.5677 |
| Schistosoma mansoni | cell adhesion molecule | 0.0015 | 0.0139 | 0.0139 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0274 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 11 | 0.011 | 0.3738 | 0.3738 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0161 | 0.5677 | 0.3095 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0161 | 0.5677 | 0.3095 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0161 | 0.5677 | 0.5677 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0274 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0274 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0248 | 0.0248 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0161 | 0.5677 | 0.3095 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | <= 0.1 uM | Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate after 1 hr by fluorimetric method | PATENT. | No reference |
| IC50 (binding) | = 0.1 uM | Inhibition of N-terminal GST-His6-thrombin cleavage site-fused human PDGFRbeta (Arg561 to Leu1106 residues) assessed as decrease in biotinylated FLT3 phosphorylation at Tyr589 preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA method | PATENT. | 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: CHEMBL3909619
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.