Detailed information for compound 909975
Basic information
Technical information
- TDR Targets ID: 909975
- Name: 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl ]ethyl]benzamide
- MW: 299.43 | Formula: C18H21NOS
-
H donors: 1
H acceptors: 1
LogP: 4.07
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(cc1)CSCCNC(=O)c1ccc(cc1)C
- InChi: 1S/C18H21NOS/c1-14-3-7-16(8-4-14)13-21-12-11-19-18(20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)
- InChiKey: SDYMHENLYSZPCW-UHFFFAOYSA-N
Network
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Synonyms
- 4-methyl-N-[2-[(4-methylphenyl)methylthio]ethyl]benzamide
- 4-methyl-N-[2-[(4-methylbenzyl)thio]ethyl]benzamide
- SMR000293546
- ZINC02845815
- 4-methyl-N-{2-[(4-methylbenzyl)thio]ethyl}benzamide
- MLS000672106
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | S-adenosyl-L-homocysteine hydrolase | 0.0791 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
| Trypanosoma cruzi | S-adenosylhomocysteine hydrolase, putative | 0.0791 | 1 | 0.5 |
| Mycobacterium leprae | putative S-adenosyl-L-homocysteine hydrolase SahH | 0.0791 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1864 | 0.0188 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.3225 | 0.3225 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
| Loa Loa (eye worm) | adenosylhomocysteinase | 0.0791 | 1 | 1 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0489 | 0.5737 | 0.5737 |
| Leishmania major | S-adenosylhomocysteine hydrolase | 0.0791 | 1 | 0.5 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.3225 | 0.3225 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
| Echinococcus granulosus | adenosylhomocysteinase | 0.0791 | 1 | 1 |
| Trypanosoma brucei | S-adenosylhomocysteine hydrolase, putative | 0.0791 | 1 | 0.5 |
| Toxoplasma gondii | S-Adenosyl homocysteine hydrolase | 0.0791 | 1 | 0.5 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.0791 | 1 | 1 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0791 | 1 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0205 | 0.1708 | 1 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0489 | 0.5737 | 0.5737 |
| Plasmodium vivax | adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative | 0.0791 | 1 | 0.5 |
| Toxoplasma gondii | adenosylhomocysteinase, putative | 0.0791 | 1 | 0.5 |
| Plasmodium falciparum | adenosylhomocysteinase | 0.0791 | 1 | 0.5 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0489 | 0.5737 | 0.5737 |
| Echinococcus multilocularis | adenosylhomocysteinase | 0.0791 | 1 | 1 |
| Entamoeba histolytica | adenosylhomocysteinase, putative | 0.0791 | 1 | 0.5 |
| Trypanosoma cruzi | S-adenosylhomocysteine hydrolase, putative | 0.0791 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1864 | 0.0188 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.0791 | 1 | 1 |
| Mycobacterium tuberculosis | Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) | 0.0791 | 1 | 0.5 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.0248 | 0.2326 | 0.0745 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0489 | 0.5737 | 0.5737 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.3225 | 0.1829 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0398 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.0418 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) | 3.9811 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) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 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) | 13.1154 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) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 35.4813 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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 |
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: CHEMBL1451370
- Search by Saint Jude
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.