Detailed information for compound 1374106
Basic information
Technical information
- TDR Targets ID: 1374106
- Name: 1-[[4-methyl-5-(phenylmethylsulfanyl)-1,2,4-t riazol-3-yl]methyl]benzimidazole
- MW: 335.426 | Formula: C18H17N5S
-
H donors: 0
H acceptors: 3
LogP: 2.91
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cn1c(nnc1SCc1ccccc1)Cn1cnc2c1cccc2
- InChi: 1S/C18H17N5S/c1-22-17(11-23-13-19-15-9-5-6-10-16(15)23)20-21-18(22)24-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
- InChiKey: KAENUFRKSDXPLI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-[[4-methyl-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]benzimidazole
- 1-[[5-(benzylthio)-4-methyl-1,2,4-triazol-3-yl]methyl]benzimidazole
- 1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-1H-benzoimidazole
- MLS000068396
- SMR000001921
- ZINC00420815
- ASN 02993222
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | huntingtin | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | cyclin-dependent kinase 7 homolog | 0.0156 | 0.2798 | 0.2798 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0304 | 0.0304 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0822 | 0.0533 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.2628 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0304 | 0.0304 |
| Loa Loa (eye worm) | CAMK/CAMKL/CHK1 protein kinase | 0.0514 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0156 | 0.2798 | 0.2572 |
| Onchocerca volvulus | 0.0058 | 0.0822 | 0.2226 | |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0514 | 1 | 1 |
| Echinococcus multilocularis | cyclin dependent kinase 7 | 0.0156 | 0.2798 | 0.4895 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0822 | 0.0533 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.5399 | 0.5399 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0292 | 0.0292 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0822 | 0.0822 |
| Loa Loa (eye worm) | CMGC/CDK/CDK7 protein kinase | 0.0156 | 0.2798 | 0.2798 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0156 | 0.2798 | 0.2572 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.5399 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.2628 | 0.2628 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0304 | 0.0304 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0304 | 0.0304 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0304 | 0.0304 |
| Echinococcus granulosus | cyclin dependent kinase 7 | 0.0156 | 0.2798 | 0.4895 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.2628 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.5399 | 1 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.2628 | 0.2628 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.5399 | 0.5399 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.2628 | 0.2628 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.8184 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) | 7.3753 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 | ||
| 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: CHEMBL1504963
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.