Detailed information for compound 1874437
Basic information
Technical information
- Name: Unnamed compound
- MW: 305.372 | Formula: C16H23N3O3
-
H donors: 2
H acceptors: 2
LogP: 1.61
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O
- InChi: 1S/C16H23N3O3/c1-22-15-11-13(5-6-14(15)20)12-17-18-16(21)7-10-19-8-3-2-4-9-19/h5-6,11-12,20H,2-4,7-10H2,1H3,(H,18,21)/b17-12+
- InChiKey: HAKSHJLLSPIBFO-SFQUDFHCSA-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 | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | growth factor, augmenter of liver regeneration | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | FAD linked sulfhydryl oxidase ALR | 0.0041 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6305 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.6305 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.6305 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.5418 | 0.5418 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6305 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.6305 | 0.6305 |
| Plasmodium vivax | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.002 | 0.092 | 0.092 |
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 0.6305 | 0.5 | |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 1 | 1 |
| Echinococcus granulosus | FAD linked sulfhydryl oxidase ALR | 0.0041 | 1 | 1 |
| Trypanosoma brucei | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 1 | 1 |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0041 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.6305 | 0.6305 |
| Brugia malayi | hypothetical protein | 0.003 | 0.5418 | 0.5418 |
| Plasmodium falciparum | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.6057 | 0.6057 |
| Loa Loa (eye worm) | hepatopoietin HPO2 | 0.0041 | 1 | 1 |
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 1 | 1 |
| Trypanosoma cruzi | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.6305 | 0.6305 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.6305 | 0.6305 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.6305 | 0.6305 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 3.053 uM | PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] | ChEMBL. | No reference |
| IC50 (functional) | 32.1 uM | PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.02 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.2119 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 21.1923 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL3189340
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.