Detailed information for compound 1507173
Basic information
Technical information
- TDR Targets ID: 1507173
- Name: 3,5-dimethylthieno[2,3-d]thiophene-2-carboxyl ic acid
- MW: 212.289 | Formula: C9H8O2S2
-
H donors: 1
H acceptors: 2
LogP: 3.33
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cc2c(s1)c(c(s2)C(=O)O)C
- InChi: 1S/C9H8O2S2/c1-4-3-6-7(12-4)5(2)8(13-6)9(10)11/h3H,1-2H3,(H,10,11)
- InChiKey: KULOAKQHYDHQBM-UHFFFAOYSA-N
Network
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Synonyms
- 3,5-dimethyl-2-thieno[2,3-d]thiophenecarboxylic acid
- MLS000549594
- SMR000113463
- AI-942/13331177
- 3,5-dimethylthieno[3,2-b]thiophene-2-carboxylic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | 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 | MH2 domain containing protein | 0.0144 | 0.2509 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0708 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0708 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.2509 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0708 | 0.5 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0624 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0708 | 0.5 |
| Loa Loa (eye worm) | Smad1 | 0.001 | 0.0079 | 0.0316 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0708 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0708 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0708 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0708 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.2509 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0708 | 0.2823 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0708 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.001 | 0.0079 | 0.0316 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0708 | 0.0634 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0708 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0708 | 0.2823 |
| Brugia malayi | Smad1 | 0.001 | 0.0079 | 0.0316 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0708 | 0.0634 |
| Loa Loa (eye worm) | MH1 domain-containing protein | 0.001 | 0.0079 | 0.0316 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.0624 | 0.5 |
| Brugia malayi | MH1 domain containing protein | 0.001 | 0.0079 | 0.0316 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0708 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.001 | 0.0079 | 0.0316 |
| Brugia malayi | MH1 domain containing protein | 0.001 | 0.0079 | 0.0316 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0708 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.001 | 0.0079 | 0.0316 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0708 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.2589 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 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 |
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: CHEMBL1609556
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.