Detailed information for compound 1545092
Basic information
Technical information
- Name: Unnamed compound
- MW: 640.77 | Formula: C33H48N6O7
-
H donors: 5
H acceptors: 6
LogP: 3.43
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: ONC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1cn(c2c1cccc2)OC)[C@H](CC)C
- InChi: 1S/C33H48N6O7/c1-4-21(2)30-28(40)20-38-17-11-10-15-27(38)33(44)34-24(13-6-5-7-16-29(41)37-45)31(42)35-25(32(43)36-30)18-22-19-39(46-3)26-14-9-8-12-23(22)26/h8-9,12,14,19,21,24-25,27,30,45H,4-7,10-11,13,15-18,20H2,1-3H3,(H,34,44)(H,35,42)(H,36,43)(H,37,41)/t21-,24-,25-,27+,30-/m0/s1
- InChiKey: VODSDFCUCFMZGN-RPKRYSFNSA-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 | histone deacetylase 1 | References | |
| Homo sapiens | histone deacetylase 6 | References | |
| Homo sapiens | histone deacetylase 9 | Starlite/ChEMBL | References |
| Cryptosporidium parvum | histone deacetylase HDA2/Rpd3p | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 7 | References | |
| Homo sapiens | histone deacetylase 3 | References | |
| Homo sapiens | histone deacetylase 10 | References | |
| Homo sapiens | histone deacetylase 8 | References | |
| Homo sapiens | histone deacetylase 2 | 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 |
|---|---|---|---|---|---|
| Echinococcus multilocularis | histone deacetylase 6 | histone deacetylase HDA2/Rpd3p | 440 aa | 420 aa | 22.4 % |
| Trypanosoma cruzi | histone deacetylase, putative | histone deacetylase 3 | 428 aa | 374 aa | 30.5 % |
| Plasmodium falciparum | histone deacetylase 1 | histone deacetylase 8 | 286 aa | 241 aa | 44.8 % |
| 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 |
|---|---|---|---|---|
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0168129 | 0.217739 | 1 |
| Brugia malayi | histone deacetylase 3 (HD3) | 0.0387909 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0387909 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0355203 | 0.883592 | 0.851191 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0355203 | 0.883592 | 0.883592 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0365863 | 0.921531 | 0.899689 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0365863 | 0.921531 | 0.899689 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Schistosoma mansoni | sphingoid long chain base kinase | 0.0179642 | 0.258719 | 0.0523869 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0387909 | 1 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0387909 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0355203 | 0.883592 | 0.851191 |
| Schistosoma mansoni | histone deacetylase | 0.0387909 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 2 | 0.0168129 | 0.217739 | 0.217739 |
| Leishmania major | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0387909 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0355203 | 0.883592 | 0.851191 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0387909 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0387909 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0387909 | 1 | 1 |
| Echinococcus granulosus | sphingosine kinase 1 | 0.0179642 | 0.258719 | 0.0523869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0179642 | 0.258719 | 0.0523869 |
| Plasmodium vivax | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.851191 |
| Leishmania major | histone deacetylase, putative | 0.0387909 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0355203 | 0.883592 | 0.851191 |
| Leishmania major | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0387909 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0365863 | 0.921531 | 0.899689 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0168129 | 0.217739 | 0.217739 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0355203 | 0.883592 | 0.851191 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Brugia malayi | Histone deacetylase family protein | 0.0355203 | 0.883592 | 0.851191 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0387909 | 1 | 1 |
| Echinococcus multilocularis | sphingosine kinase 1 | 0.0179642 | 0.258719 | 0.0523869 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Mycobacterium tuberculosis | Conserved protein | 0.0179642 | 0.258719 | 0.5 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0355203 | 0.883592 | 0.851191 |
| Giardia lamblia | Histone deacetylase | 0.0387909 | 1 | 0.5 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0355203 | 0.883592 | 0.851191 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0355203 | 0.883592 | 0.851191 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0355203 | 0.883592 | 0.883592 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0168129 | 0.217739 | 0.217739 |
| Loa Loa (eye worm) | hypothetical protein | 0.0187075 | 0.285174 | 0.0862051 |
| Schistosoma mansoni | sphingosine kinase A B | 0.0179642 | 0.258719 | 0.0523869 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0387909 | 1 | 1 |
| Brugia malayi | Histone deacetylase family protein | 0.0355203 | 0.883592 | 0.851191 |
| Loa Loa (eye worm) | hypothetical protein | 0.0197734 | 0.323112 | 0.134704 |
| Echinococcus multilocularis | histone deacetylase | 0.0355203 | 0.883592 | 0.851191 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0355203 | 0.883592 | 0.851191 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0387909 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0179642 | 0.258719 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0355203 | 0.883592 | 0.851191 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Echinococcus granulosus | histone deacetylase | 0.0355203 | 0.883592 | 0.851191 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0387909 | 1 | 0.5 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0355203 | 0.883592 | 0.851191 |
| Brugia malayi | Histone deacetylase 1 | 0.0387909 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0355203 | 0.883592 | 0.883592 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0387909 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0387909 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase | 0.0355203 | 0.883592 | 0.851191 |
| Loa Loa (eye worm) | hypothetical protein | 0.0387909 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0387909 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0387909 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.24 ng ml-1 | In vitro antiprotozoal activity (functional assay) using whole red blood cells infected with Plasmodium falciparum | ChEMBL. | 11206438 |
| IC50 (binding) | = 0.2 nM | Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells | ChEMBL. | 11206438 |
| IC50 (binding) | = 4 nM | Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells | ChEMBL. | 11206438 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 11206438 |
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: CHEMBL1793811
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.