Detailed information for compound 1354281

Basic information

Technical information
  • TDR Targets ID: 1354281
  • Name: (4-chlorophenyl)methyl N-(3-methylsulfanyl-1, 2,4-thiadiazol-5-yl)carbamate
  • MW: 315.799 | Formula: C11H10ClN3O2S2
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nsc(n1)NC(=O)OCc1ccc(cc1)Cl
  • InChi: 1S/C11H10ClN3O2S2/c1-18-10-13-9(19-15-10)14-11(16)17-6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,14,15,16)
  • InChiKey: YVGHYTNGNSVZKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]carbamic acid (4-chlorophenyl)methyl ester
  • N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]carbamic acid (4-chlorobenzyl) ester
  • ZINC04512271
  • BAS 13090945
  • (3-Methylsulfanyl-[1,2,4]thiadiazol-5-yl)-carbamic acid 4-chloro-benzyl ester
  • A3981/0169559
  • MLS001208746
  • SMR000525078

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein 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
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 tuberculosis Probable cytochrome P450 137 Cyp137 0.0097 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0336 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0097 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0269 0.7196 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0097 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0097 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0269 0.7196 0.7196
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0097 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0336 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0336 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0269 0.7196 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0097 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0269 0.7196 0.7196
Loa Loa (eye worm) serotonin transporter b 0.0269 0.7196 0.7196
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0097 0 0.5
Onchocerca volvulus 0.0269 0.7196 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0269 0.7196 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0097 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0269 0.7196 0.7196
Loa Loa (eye worm) norepinephrine transporter 0.0269 0.7196 0.7196
Toxoplasma gondii cytochrome p450 superfamily protein 0.0097 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0336 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0097 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0336 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0097 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0336 1 1
Echinococcus granulosus serotonin transporter 0.0269 0.7196 1
Leishmania major cytochrome p450-like protein 0.0336 1 1
Echinococcus multilocularis serotonin transporter 0.0269 0.7196 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0269 0.7196 0.7196
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0097 0 0.5
Loa Loa (eye worm) hypothetical protein 0.024 0.5961 0.5961
Trypanosoma cruzi cytochrome P450, putative 0.0336 1 1
Mycobacterium leprae putative cytochrome p450 0.0097 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0097 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0097 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0097 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0336 1 1
Loa Loa (eye worm) hypothetical protein 0.0269 0.7196 0.7196

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 29.0929 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) 35.4813 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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