Detailed information for compound 1849932
Basic information
Technical information
- Name: Unnamed compound
- MW: 451.558 | Formula: C26H33N3O4
-
H donors: 3
H acceptors: 4
LogP: 3.11
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)CCCCCCC(=O)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)c1ccccc1)C(=O)C
- InChi: 1S/C26H33N3O4/c1-18-16-23(27-25(31)12-8-3-4-9-13-26(32)28-33)22-17-21(20-10-6-5-7-11-20)14-15-24(22)29(18)19(2)30/h5-7,10-11,14-15,17-18,23,33H,3-4,8-9,12-13,16H2,1-2H3,(H,27,31)(H,28,32)/t18-,23+/m0/s1
- InChiKey: YTZHQPHGROTYTO-FDDCHVKYSA-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 6 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 7 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain containing 4 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 9 | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0673 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0113 | 0.0894 | 0.0894 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0113 | 0.0894 | 0.0894 |
| Leishmania major | histone deacetylase, putative | 0.0195 | 0.2215 | 0.145 |
| Schistosoma mansoni | histone deacetylase | 0.0113 | 0.0894 | 0.0894 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0113 | 0.0894 | 0.4038 |
| Echinococcus multilocularis | lysosomal protective protein | 0.0673 | 1 | 1 |
| Schistosoma mansoni | lysosomal protective protein precursor (cathepsin A) (carboxypeptidase | 0.0067 | 0.0131 | 0.0131 |
| Plasmodium falciparum | histone deacetylase 2 | 0.0195 | 0.2215 | 1 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.0673 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0195 | 0.2215 | 0.2215 |
| Brugia malayi | Bromodomain containing protein | 0.0086 | 0.0448 | 0.0448 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0195 | 0.2215 | 0.2215 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0195 | 0.2215 | 0.2215 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0195 | 0.2215 | 1 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0195 | 0.2215 | 0.2215 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0113 | 0.0894 | 0.0894 |
| Brugia malayi | histone deacetylase 3 (HD3) | 0.0113 | 0.0894 | 0.0894 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0113 | 0.0894 | 0.0894 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0195 | 0.2215 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0202 | 0.2336 | 0.2336 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0673 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0113 | 0.0894 | 0.0894 |
| Loa Loa (eye worm) | hypothetical protein | 0.0144 | 0.1384 | 0.1384 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0195 | 0.2215 | 0.2215 |
| Echinococcus multilocularis | histone deacetylase | 0.0195 | 0.2215 | 0.2215 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0113 | 0.0894 | 0.0894 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0113 | 0.0894 | 0.0894 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0113 | 0.0894 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.0448 | 0.0448 |
| Plasmodium vivax | histone deacetylase, putative | 0.0195 | 0.2215 | 1 |
| Onchocerca volvulus | Uncharacterized serine carboxypeptidase homolog | 0.0673 | 1 | 1 |
| Echinococcus granulosus | bromodomain containing 2 | 0.0086 | 0.0448 | 0.0448 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0195 | 0.2215 | 0.2215 |
| Schistosoma mansoni | histone deacetylase | 0.0113 | 0.0894 | 0.0894 |
| Leishmania major | histone deacetylase, putative | 0.0195 | 0.2215 | 0.145 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0113 | 0.0894 | 1 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0673 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0195 | 0.2215 | 0.2215 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0113 | 0.0894 | 1 |
| Echinococcus granulosus | lysosomal protective protein | 0.0673 | 1 | 1 |
| Echinococcus multilocularis | family S10 non peptidase ue (S10 family) | 0.0606 | 0.8918 | 0.8918 |
| Echinococcus granulosus | histone deacetylase | 0.0195 | 0.2215 | 0.2215 |
| Echinococcus granulosus | family S10 non peptidase ue S10 family | 0.0606 | 0.8918 | 0.8918 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0113 | 0.0894 | 0.4038 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.0673 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0113 | 0.0894 | 0.0894 |
| Leishmania major | serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 | 0.0673 | 1 | 1 |
| Schistosoma mansoni | family S10 unassigned peptidase (S10 family) | 0.0673 | 1 | 1 |
| Giardia lamblia | Histone deacetylase | 0.0113 | 0.0894 | 0.5 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0195 | 0.2215 | 0.2215 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0113 | 0.0894 | 0.0894 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0195 | 0.2215 | 0.2215 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.0673 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase | 0.0195 | 0.2215 | 0.2215 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0195 | 0.2215 | 0.2215 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0195 | 0.2215 | 0.2215 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0195 | 0.2215 | 0.2215 |
| Schistosoma mansoni | family S10 non-peptidase homologue (S10 family) | 0.0673 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0195 | 0.2215 | 0.2215 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0113 | 0.0894 | 0.4038 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0195 | 0.2215 | 0.2215 |
| Loa Loa (eye worm) | hypothetical protein | 0.0673 | 1 | 1 |
| Echinococcus multilocularis | bromodomain containing 2 | 0.0086 | 0.0448 | 0.0448 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0202 | 0.2336 | 0.2336 |
| Brugia malayi | Histone deacetylase family protein | 0.0195 | 0.2215 | 0.2215 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0113 | 0.0894 | 0.0894 |
| Brugia malayi | Histone deacetylase family protein | 0.0195 | 0.2215 | 0.2215 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Brugia malayi | Bromodomain containing protein | 0.0086 | 0.0448 | 0.0448 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0195 | 0.2215 | 0.2215 |
| Schistosoma mansoni | bromodomain-containing protein 3 brd3 | 0.0086 | 0.0448 | 0.0448 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0113 | 0.0894 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0113 | 0.0894 | 0.0894 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1263 | 0.1263 |
| Plasmodium falciparum | histone deacetylase, putative | 0.0195 | 0.2215 | 1 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.0673 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0113 | 0.0894 | 1 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0202 | 0.2336 | 0.2336 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0113 | 0.0894 | 0.0894 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.05 uM | Inhibition of HDAC1 (unknown origin) | LITERATURE. | No reference |
| IC50 (binding) | = 0.36 uM | Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay | ChEMBL. | No reference |
| IC50 (binding) | = 0.69 uM | Inhibition of HDAC7 (unknown origin) | LITERATURE. | No reference |
| IC50 (binding) | = 1.29 uM | Inhibition of HDAC6 (unknown origin) | LITERATURE. | No reference |
| Inhibition (binding) | Binding affinity to BRD2 in human HL60 cell nuclear extracts assessed as inhibition of protein binding to N-I-BET functionalised sepharose beads at 10 uM after 1 hr by coomassie staining-based chemoproteomic profiling | ChEMBL. | No reference | |
| Inhibition (binding) | Binding affinity to BRD3 in human HL60 cell nuclear extracts assessed as inhibition of protein binding to N-I-BET functionalised sepharose beads at 10 uM after 1 hr by coomassie staining-based staining-based chemoproteomic profiling | 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: CHEMBL3220924
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.