Detailed information for compound 1382298
Basic information
Technical information
- TDR Targets ID: 1382298
- Name: 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol- 3-yl]sulfanylmethyl]-1H-quinolin-2-one
- MW: 427.318 | Formula: C19H15BrN4OS
-
H donors: 1
H acceptors: 4
LogP: 4.36
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(cc1)c1nnc(n1C)SCc1cc(O)nc2c1cccc2
- InChi: 1S/C19H15BrN4OS/c1-24-18(12-6-8-14(20)9-7-12)22-23-19(24)26-11-13-10-17(25)21-16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H,21,25)
- InChiKey: PMAHAGHAGCWXID-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]-1H-quinolin-2-one
- 4-[[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]carbostyril
- ZINC00892148
- 4-[5-(4-Bromo-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-quinolin-2-one
- MLS000026896
- SMR000122872
- ASN 03155856
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.1062 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.3135 | 0.3135 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0038 | 0.533 | 1 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 1 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.3135 | 0.5 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0.1062 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.1062 | 0.1062 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.3135 | 0.2319 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.533 | 0.4775 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0.1062 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.3135 | 0.5 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0.1062 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.533 | 0.4775 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0.1062 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.3135 | 0.2319 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.3135 | 0.2319 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.3135 | 0.2319 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.1062 | 0.5 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 0.1062 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.3135 | 0.2319 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.3135 | 0.5 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 0.1062 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.5623 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) | = 3.5481 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) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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 |
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: CHEMBL1540136
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.