Detailed information for compound 1402088
Basic information
Technical information
- TDR Targets ID: 1402088
- Name: Maybridge3_002742
- MW: 379.429 | Formula: C16H14FN3O3S2
-
H donors: 1
H acceptors: 5
LogP: 2.94
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)S(=O)(=O)CCSc1nnc(n1c1ccccc1)O
- InChi: 1S/C16H14FN3O3S2/c17-12-6-8-14(9-7-12)25(22,23)11-10-24-16-19-18-15(21)20(16)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
- InChiKey: KOCOSQWRWFSFIX-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ZINC01033866
- HTS 07990
- 5-({2-[(4-fluorophenyl)sulfonyl]ethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-ol
- MLS000850355
- SMR000456373
- SR-01000639512-1
- IDI1_014129
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.2094 | 0.2094 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.2094 | 0.2094 |
| Brugia malayi | hypothetical protein | 0.003 | 0.2094 | 0.4662 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0105 | 0.0235 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.2094 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4492 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4492 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.2094 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.4492 | 0.4492 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.2094 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.2094 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4492 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.2094 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.4492 | 0.4492 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4492 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.2094 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4492 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.2094 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.4492 | 0.4492 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.4492 | 0.4492 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.7079 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 2.8184 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) | 4.7444 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.7157 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) | 16.3601 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| 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: CHEMBL1557822
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.