Detailed information for compound 1384773
Basic information
Technical information
- TDR Targets ID: 1384773
- Name: MLS000567683
- MW: 410.513 | Formula: C20H18N4O2S2
-
H donors: 1
H acceptors: 3
LogP: 3.65
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CC(C(=O)NCc1ccco1)Sc1nnc(n1c1ccccc1)c1cccs1
- InChi: 1S/C20H18N4O2S2/c1-14(19(25)21-13-16-9-5-11-26-16)28-20-23-22-18(17-10-6-12-27-17)24(20)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,21,25)
- InChiKey: BVRPFMSNWBSQFL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- SMR000154231
- T5314334
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), eta | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.5773 | 0.6924 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.8338 | 0.8338 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 0.8338 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.5773 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 0.8338 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.5773 | 0.6924 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.4506 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.5773 | 0.6924 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.3982 | 0.4775 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0054 | 0.8338 | 0.8338 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.5773 | 0.5773 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.4506 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.5773 | 0.5 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.5773 | 0.6924 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.5773 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.5773 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4837 | 0.4837 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4837 | 0.4837 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 0.8338 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.5773 | 0.6924 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 0.8338 | 1 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 0.8338 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 0.8338 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.5773 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.3982 | 0.4775 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.5773 | 0.6924 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.5773 | 0.5773 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.5773 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.5773 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.5773 | 0.6924 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4837 | 0.5802 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.5773 | 0.6924 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3162 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) | 1.7783 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1537004
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.