Detailed information for compound 777329
Basic information
Technical information
- Name: Unnamed compound
- MW: 267.665 | Formula: C12H10ClNO4
-
H donors: 1
H acceptors: 2
LogP: 2.47
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(/C=C\2/C(=O)ON=C2C)cc(c1O)Cl
- InChi: 1S/C12H10ClNO4/c1-6-8(12(16)18-14-6)3-7-4-9(13)11(15)10(5-7)17-2/h3-5,15H,1-2H3/b8-3+
- InChiKey: YBYPLTKWHJHAFN-FPYGCLRLSA-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 |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | growth factor, augmenter of liver regeneration | Starlite/ChEMBL | No references |
| Homo sapiens | vitamin D (1,25- dihydroxyvitamin D3) receptor | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Brugia malayi | steroid hormone receptor | vitamin D (1,25- dihydroxyvitamin D3) receptor | 427 aa | 416 aa | 24.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | thyroid hormone receptor | 0.0024 | 0 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0024 | 0 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0024 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0041 | 1 | 0.5 |
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 1 | 0.5 |
| Onchocerca volvulus | 0.0024 | 0 | 0.5 | |
| Trypanosoma cruzi | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 1 | 0.5 |
| Loa Loa (eye worm) | hepatopoietin HPO2 | 0.0041 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0024 | 0 | 0.5 |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 1 | 0.5 |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 1 | 0.5 |
| Echinococcus multilocularis | FAD linked sulfhydryl oxidase ALR | 0.0041 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0024 | 0 | 0.5 |
| Plasmodium falciparum | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 1 | 0.5 |
| Echinococcus granulosus | FAD linked sulfhydryl oxidase ALR | 0.0041 | 1 | 1 |
| Trypanosoma brucei | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 1 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0024 | 0 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0024 | 0 | 0.5 |
| Plasmodium vivax | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 1 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0024 | 0 | 0.5 |
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 15.997 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 |
| Potency (functional) | 1.8526 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Texas Red Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Fluorescein Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 26.6795 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation in Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | 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: CHEMBL1326255
- Search by Saint Jude
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.