Detailed information for compound 444847
Basic information
Technical information
- TDR Targets ID: 444847
- Name: S-[2-(2-methylanilino)-2-oxoethyl] carbamothi oate
- MW: 224.279 | Formula: C10H12N2O2S
-
H donors: 2
H acceptors: 2
LogP: 1.35
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccccc1C)CSC(=O)N
- InChi: 1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
- InChiKey: AGIYBDIJVLUNFI-UHFFFAOYSA-N
Network
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Synonyms
- S-[2-(2-methylanilino)-2-oxo-ethyl] carbamothioate
- carbamothioic acid S-[2-(2-methylanilino)-2-oxoethyl] ester
- S-[2-[(2-methylphenyl)amino]-2-oxo-ethyl] carbamothioate
- thiocarbamic acid S-[2-keto-2-(o-toluidino)ethyl] ester
- S-[2-[(2-methylphenyl)amino]-2-oxoethyl] aminomethanethioate
- S-[2-[(2-methylphenyl)amino]-2-oxo-ethyl] aminomethanethioate
- aminomethanethioic acid S-[2-[(2-methylphenyl)amino]-2-oxoethyl] ester
- aminomethanethioic acid S-[2-keto-2-[(2-methylphenyl)amino]ethyl] ester
- 5429-04-9
- S-{2-[(2-methylphenyl)amino]-2-oxoethyl} thiocarbamate
- SMR000020857
- Oprea1_302154
- EU-0051903
- ZINC00069645
- NSC13347
- A1844/0077558
- MLS000085728
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.4666 | 0.4666 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.672 | 0.672 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0028 | 0.0097 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.4666 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 4'-phosphopantetheinyl transferase | 0.0028 | 0.0097 | 0.5 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.5089 | 0.5089 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.5729 | 0.9102 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.672 | 0.672 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4666 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.672 | 0.672 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.6284 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.672 | 0.672 |
| Onchocerca volvulus | 0.01 | 1 | 1 | |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0069 | 0.5729 | 0.5729 |
| Treponema pallidum | 4'-phosphopantetheinyl transferase | 0.0028 | 0.0097 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.672 | 0.672 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0069 | 0.5729 | 0.9102 |
| Echinococcus granulosus | L aminoadipate semialdehyde | 0.01 | 1 | 1 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0069 | 0.5729 | 0.5729 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.672 | 0.672 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4666 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.6284 | 0.6284 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.672 | 0.672 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.6284 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.4666 | 0.4666 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.4666 | 0.7384 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.5729 | 0.5729 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.4666 | 0.4666 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.4666 | 0.5 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.5729 | 0.5729 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.6284 | 0.6284 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.4666 | 1 |
| Plasmodium vivax | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.0097 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.4666 | 0.4666 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.4666 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.672 | 0.672 |
| Plasmodium falciparum | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.0097 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6284 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.672 | 0.672 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.5729 | 0.9102 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.4666 | 0.4666 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4666 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.672 | 0.672 |
| Schistosoma mansoni | aminoadipate-semialdehyde dehydrogenase | 0.01 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.6284 | 0.6284 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.4666 | 0.7384 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6284 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.672 | 0.672 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4666 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.4666 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.4666 | 0.4666 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.672 | 0.672 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6284 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.6284 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.4666 | 0.4666 |
| Echinococcus multilocularis | L aminoadipate semialdehyde | 0.01 | 1 | 1 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0069 | 0.5729 | 0.9102 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.672 | 0.672 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.4666 | 0.7384 |
| Entamoeba histolytica | hypothetical protein | 0.0028 | 0.0097 | 0.5 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.6284 | 0.6284 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.4666 | 1 |
| Chlamydia trachomatis | holo [acyl-carrier protein] synthase | 0.0028 | 0.0097 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.4666 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (functional) | = -15 % | Decrease of pigmentation in human MNT1 cells at 15 uM after 4 days | ChEMBL. | 17964155 |
| Inhibition (binding) | = 47 % | Inhibition of mushroom tyrosinase at 1.7 uM | ChEMBL. | 17964155 |
| Inhibition (binding) | = 47 % | Inhibition of mushroom tyrosinase at 1.7 uM | ChEMBL. | 17964155 |
| Inhibition (binding) | = 66 % | Inhibition of mushroom tyrosinase at 15 uM | ChEMBL. | 17964155 |
| Inhibition (binding) | = 66 % | Inhibition of mushroom tyrosinase at 15 uM | ChEMBL. | 17964155 |
| Potency (functional) | = 0.7943 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) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (binding) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | 25.1189 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 26.6795 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 |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL236685
- PubChem: 224667
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.