Detailed information for compound 1372387
Basic information
Technical information
- TDR Targets ID: 1372387
- Name: ChemDiv3_006658
- MW: 330.355 | Formula: C17H14O5S
-
H donors: 2
H acceptors: 3
LogP: 3.39
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc2c(c1)c(C(=O)O)c(o2)C[S+](c1ccccc1)[O-]
- InChi: 1S/C17H14O5S/c1-21-11-7-8-14-13(9-11)16(17(18)19)15(22-14)10-23(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
- InChiKey: XJQMCXGODQFRFN-UHFFFAOYSA-N
Network
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Synonyms
- MLS001208858
- SMR000524675
- IDI1_024568
- 2-Benzenesulfinylmethyl-5-methoxy-benzofuran-3-carboxylic acid
- BAS 10099774
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium tuberculosis | Possible penicillin-binding protein | Get druggable targets OG5_149948 | All targets in OG5_149948 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | ral, putative | 0.0269 | 0.7974 | 1 |
| Plasmodium falciparum | protein farnesyltransferase subunit beta | 0.0263 | 0.7363 | 0.5 |
| Trichomonas vaginalis | rap1 and, putative | 0.0269 | 0.7974 | 1 |
| Entamoeba histolytica | Ras family GTPase | 0.0269 | 0.7974 | 1 |
| Entamoeba histolytica | ras-1, putative | 0.0269 | 0.7974 | 1 |
| Leishmania major | farnesyltransferase beta subunit | 0.0263 | 0.7363 | 1 |
| Trypanosoma cruzi | lanosterol synthase, putative | 0.0288 | 1 | 1 |
| Toxoplasma gondii | prenyltransferase and squalene oxidase repeat-containing protein | 0.0263 | 0.7363 | 0.5 |
| Trypanosoma brucei | lanosterol synthase | 0.0288 | 1 | 1 |
| Trichomonas vaginalis | GTP-binding protein rit, putative | 0.0269 | 0.7974 | 1 |
| Loa Loa (eye worm) | Ras protein let-60 | 0.0269 | 0.7974 | 1 |
| Brugia malayi | Ras protein let-60 | 0.0269 | 0.7974 | 1 |
| Trichomonas vaginalis | ras-dva small GTPase, putative | 0.0269 | 0.7974 | 1 |
| Brugia malayi | Ras-related protein R-Ras2 | 0.0269 | 0.7974 | 1 |
| Giardia lamblia | Prenyltransferase | 0.0263 | 0.7363 | 0.5 |
| Trichomonas vaginalis | dexras1, putative | 0.0269 | 0.7974 | 1 |
| Trypanosoma cruzi | lanosterol synthase, putative | 0.0288 | 1 | 1 |
| Schistosoma mansoni | protein farnesyltransferase subunit beta | 0.0263 | 0.7363 | 0.5 |
| Plasmodium vivax | farnesyltransferase beta subunit, putative | 0.0263 | 0.7363 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0269 | 0.7974 | 1 |
| Echinococcus multilocularis | ras gtpase | 0.0269 | 0.7974 | 1 |
| Entamoeba histolytica | Ras family GTPase | 0.0269 | 0.7974 | 1 |
| Echinococcus granulosus | ras gtpase | 0.0269 | 0.7974 | 1 |
| Trichomonas vaginalis | rheb, putative | 0.0269 | 0.7974 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801] | ChEMBL. | No reference |
| Potency (functional) | 4.1475 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) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 23.0999 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 26.8545 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) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | 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: CHEMBL1501470
Bibliographic References
No literature references available for this target.
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