Detailed information for compound 1889258
Basic information
Technical information
- TDR Targets ID: 1889258
- Name: 1-[1-(3,4-dimethylphenyl)ethylideneamino]-3-m ethylthiourea
- MW: 235.348 | Formula: C12H17N3S
-
H donors: 2
H acceptors: 0
LogP: 2.55
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CNC(=S)N/N=C(/c1ccc(c(c1)C)C)\C
- InChi: 1S/C12H17N3S/c1-8-5-6-11(7-9(8)2)10(3)14-15-12(16)13-4/h5-7H,1-4H3,(H2,13,15,16)/b14-10+
- InChiKey: DIEHCOWDEVGPAM-GXDHUFHOSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-[1-(3,4-dimethylphenyl)ethylideneamino]-3-methyl-thiourea
- T0515-8138
- MLS000392103
- SMR000261018
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | 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 |
|---|---|---|---|---|---|
| Candida albicans | aminoadipate-semialdehyde dehydrogenase small subunit | 4'-phosphopantetheinyl transferase ffp | 224 aa | 183 aa | 27.3 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Onchocerca volvulus | 4'-phosphopantetheinyl transferase ffp | 224 aa | 186 aa | 26.3 % | |
| Entamoeba histolytica | hypothetical protein | 4'-phosphopantetheinyl transferase ffp | 224 aa | 198 aa | 28.3 % |
| Candida albicans | aminoadipate-semialdehyde dehydrogenase small subunit | 4'-phosphopantetheinyl transferase ffp | 224 aa | 183 aa | 27.3 % |
| Trichomonas vaginalis | conserved hypothetical protein | 4'-phosphopantetheinyl transferase ffp | 224 aa | 197 aa | 22.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | L aminoadipate semialdehyde | 0.01 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2107 | 0.0387 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Onchocerca volvulus | 0.01 | 1 | 0.5 | |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2107 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.6248 | 0.5246 |
| Treponema pallidum | 4'-phosphopantetheinyl transferase | 0.0028 | 0 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6248 | 1 |
| Plasmodium vivax | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2107 | 0.0387 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.6687 | 0.5965 |
| Wolbachia endosymbiont of Brugia malayi | 4'-phosphopantetheinyl transferase | 0.0028 | 0 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.4429 | 0.3215 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2107 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.4429 | 0.3215 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0028 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2107 | 0.0387 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.6687 | 0.5965 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2107 | 1 |
| Schistosoma mansoni | aminoadipate-semialdehyde dehydrogenase | 0.01 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6248 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.6248 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.6248 | 0.543 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.6687 | 0.5965 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.4429 | 0.3215 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.4429 | 0.3215 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.6687 | 0.5965 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2107 | 1 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0028 | 0 | 0.5 |
| Echinococcus granulosus | L aminoadipate semialdehyde | 0.01 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.6687 | 0.5803 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Plasmodium falciparum | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.6248 | 0.5246 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.6248 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.6687 | 0.5803 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.6248 | 0.543 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.6248 | 1 |
| Chlamydia trachomatis | holo [acyl-carrier protein] synthase | 0.0028 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.6687 | 0.5965 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.6248 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1 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) | = 1.7783 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.5821 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 18.526 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) | 23.1093 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) | 29.0929 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) | 35.4813 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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: CHEMBL3209383
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.