Detailed information for compound 1549461
Basic information
Technical information
- TDR Targets ID: 1549461
- Name: 2-[[2-(2,4-dimethylphenyl)sulfanylacetyl]-met hylamino]-N-(3-fluorophenyl)acetamide
- MW: 360.446 | Formula: C19H21FN2O2S
-
H donors: 1
H acceptors: 2
LogP: 3.69
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CN(C(=O)CSc1ccc(cc1C)C)C)Nc1cccc(c1)F
- InChi: 1S/C19H21FN2O2S/c1-13-7-8-17(14(2)9-13)25-12-19(24)22(3)11-18(23)21-16-6-4-5-15(20)10-16/h4-10H,11-12H2,1-3H3,(H,21,23)
- InChiKey: MLOQRFREKQKTRV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[2-(2,4-dimethylphenyl)sulfanylacetyl]-methyl-amino]-N-(3-fluorophenyl)acetamide
- 2-[[2-[(2,4-dimethylphenyl)thio]-1-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
- 2-[[2-[(2,4-dimethylphenyl)thio]acetyl]-methyl-amino]-N-(3-fluorophenyl)acetamide
- 2-[2-(2,4-dimethylphenyl)sulfanylethanoyl-methyl-amino]-N-(3-fluorophenyl)ethanamide
- ZINC08313799
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0671 | 0.0671 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.0671 | 0.0671 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0671 | 0.0671 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0911 | 1 | 1 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0154 | 0 | 0.5 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0154 | 0 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0911 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0911 | 1 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.0911 | 1 | 1 |
| Onchocerca volvulus | 0.0154 | 0 | 0.5 | |
| Echinococcus multilocularis | acetylcholinesterase | 0.0911 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0154 | 0 | 0.5 |
| Onchocerca volvulus | 0.0154 | 0 | 0.5 | |
| Echinococcus multilocularis | acetylcholinesterase | 0.0911 | 1 | 1 |
| Onchocerca volvulus | 0.0154 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0154 | 0 | 0.5 | |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0154 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0911 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0154 | 0 | 0.5 |
| Onchocerca volvulus | 0.0154 | 0 | 0.5 | |
| Echinococcus granulosus | carboxylesterase 5A | 0.0911 | 1 | 1 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0154 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0911 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0911 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0911 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0911 | 1 | 1 |
| Echinococcus granulosus | geminin | 0.0205 | 0.0671 | 0.0671 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1 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) | 6.5131 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 29.9349 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | 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: CHEMBL1899576
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.