Detailed information for compound 1285278
Basic information
Technical information
- TDR Targets ID: 1285278
- Name: methyl 3-[(3,5-dimethoxybenzoyl)amino]-5-phen ylthiophene-2-carboxylate
- MW: 397.444 | Formula: C21H19NO5S
-
H donors: 1
H acceptors: 2
LogP: 4.78
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)c1sc(cc1NC(=O)c1cc(OC)cc(c1)OC)c1ccccc1
- InChi: 1S/C21H19NO5S/c1-25-15-9-14(10-16(11-15)26-2)20(23)22-17-12-18(13-7-5-4-6-8-13)28-19(17)21(24)27-3/h4-12H,1-3H3,(H,22,23)
- InChiKey: DHLXYDVONNPXJW-UHFFFAOYSA-N
Network
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Synonyms
- methyl 3-[(3,5-dimethoxybenzoyl)amino]-5-phenyl-thiophene-2-carboxylate
- 3-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-5-phenyl-2-thiophenecarboxylic acid methyl ester
- 3-[(3,5-dimethoxybenzoyl)amino]-5-phenyl-thiophene-2-carboxylic acid methyl ester
- methyl 3-[(3,5-dimethoxyphenyl)carbonylamino]-5-phenyl-thiophene-2-carboxylate
- MLS000723066
- SMR000236384
- ZINC04134707
- Oprea1_034499
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | RNA binding protein | 0.0066 | 0.6612 | 0.6612 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Echinococcus granulosus | tar DNA binding protein | 0.0066 | 0.6612 | 0.6612 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) | 0.0062 | 0.6122 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0066 | 0.6612 | 0.6612 |
| Loa Loa (eye worm) | RNA binding protein | 0.0066 | 0.6612 | 0.6612 |
| Echinococcus multilocularis | peptidase Clp (S14 family) | 0.0062 | 0.6122 | 0.6122 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0066 | 0.6612 | 0.6612 |
| Brugia malayi | TAR-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0066 | 0.6612 | 0.6612 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) | 0.0062 | 0.6122 | 0.4744 |
| Echinococcus granulosus | peptidase Clp S14 family | 0.0062 | 0.6122 | 0.6122 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.6612 | 0.6612 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) | 0.0062 | 0.6122 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | 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) | = 22.3872 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1385472
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.