Detailed information for compound 374877
Basic information
Technical information
- TDR Targets ID: 374877
- Name: N-hydroxy-6-[[4-oxo-6-(1-phenylcyclopropyl)-1 H-pyrimidin-2-yl]sulfanyl]hexanamide
- MW: 373.469 | Formula: C19H23N3O3S
-
H donors: 3
H acceptors: 5
LogP: 3.1
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)CCCCCSc1nc(O)cc(n1)C1(CC1)c1ccccc1
- InChi: 1S/C19H23N3O3S/c23-16(22-25)9-5-2-6-12-26-18-20-15(13-17(24)21-18)19(10-11-19)14-7-3-1-4-8-14/h1,3-4,7-8,13,25H,2,5-6,9-12H2,(H,22,23)(H,20,21,24)
- InChiKey: GMNCQBZOOXWFEQ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 6-[[4-oxo-6-(1-phenylcyclopropyl)-1H-pyrimidin-2-yl]sulfanyl]hexanehydroxamic acid
- 6-[[4-oxo-6-(1-phenylcyclopropyl)-1H-pyrimidin-2-yl]thio]hexanehydroxamic acid
- 6-[[4-keto-6-(1-phenylcyclopropyl)-1H-pyrimidin-2-yl]thio]hexanehydroxamic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Zea mays | Histone deacetylase HD1B | Starlite/ChEMBL | References |
| Zea mays | Histone deacetylase HD2 | Starlite/ChEMBL | 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 HD1B | 458 aa | 425 aa | 29.9 % |
| Onchocerca volvulus | Histone deacetylase 1 homolog | Histone deacetylase HD1B | 458 aa | 383 aa | 61.4 % |
| Trypanosoma brucei gambiense | histone deacetylase 2,histone deacetylase-like protein HDO2, putative | Histone deacetylase HD1B | 458 aa | 425 aa | 29.6 % |
| Onchocerca volvulus | Histone deacetylase HD1B | 458 aa | 426 aa | 55.6 % | |
| Candida albicans | strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit | Histone deacetylase HD1B | 458 aa | 385 aa | 26.2 % |
| Candida albicans | strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit | Histone deacetylase HD1B | 458 aa | 385 aa | 26.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0077 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0077 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Brugia malayi | Histone deacetylase 1 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0066 | 0.8033 | 0.8033 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0077 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase | 0.0077 | 1 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0077 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0077 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Leishmania major | histone deacetylase, putative | 0.0077 | 1 | 1 |
| Giardia lamblia | Histone deacetylase | 0.0077 | 1 | 0.5 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0077 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0066 | 0.8033 | 0.8033 |
| Schistosoma mansoni | histone deacetylase | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0077 | 1 | 1 |
| Brugia malayi | RNA binding protein | 0.0066 | 0.8033 | 0.8033 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0066 | 0.8033 | 0.8033 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0066 | 0.8033 | 0.8033 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0077 | 1 | 0.5 |
| Leishmania major | histone deacetylase, putative | 0.0077 | 1 | 1 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0022 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0077 | 1 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0066 | 0.8033 | 0.8033 |
| Echinococcus granulosus | tar DNA binding protein | 0.0066 | 0.8033 | 0.8033 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 30 nM | Inhibition of maize HD1A | ChEMBL. | 17004718 |
| IC50 (binding) | = 47 nM | Inhibition of maize HD1B | ChEMBL. | 17004718 |
| IC50 (binding) | = 47 nM | Inhibition of maize HD1B | ChEMBL. | 17004718 |
| IC50 (binding) | = 62 nM | Inhibition of maize HD2 | ChEMBL. | 17004718 |
| IC50 (binding) | = 62 nM | Inhibition of maize HD2 | ChEMBL. | 17004718 |
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: CHEMBL217449
- PubChem: 16087127
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.