Detailed information for compound 843970

Basic information

Technical information
  • TDR Targets ID: 843970
  • Name: 3-(5-chloro-2-methylphenyl)-1-[5-(3-methylpip eridin-1-yl)-1,3,4-thiadiazol-2-yl]urea
  • MW: 365.881 | Formula: C16H20ClN5OS
  • H donors: 2 H acceptors: 3 LogP: 3.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCN(C1)c1nnc(s1)NC(=O)Nc1cc(Cl)ccc1C
  • InChi: 1S/C16H20ClN5OS/c1-10-4-3-7-22(9-10)16-21-20-15(24-16)19-14(23)18-13-8-12(17)6-5-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,19,20,23)
  • InChiKey: VHCMNKWBQKKZQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(5-chloro-2-methyl-phenyl)-1-[5-(3-methyl-1-piperidyl)-1,3,4-thiadiazol-2-yl]urea
  • 3-(5-chloro-2-methylphenyl)-1-[5-(3-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea
  • 3-(5-chloro-2-methyl-phenyl)-1-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
  • E002-1683
  • NCGC00120027-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CYP4Cod1 0.0042 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0033 0.3348 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0033 0.3348 0.5
Brugia malayi Cytochrome P450 family protein 0.0042 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0033 0.3348 0.5
Echinococcus multilocularis 0.0033 0.3348 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0033 0.3348 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0033 0.3348 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.3348 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0033 0.3348 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0033 0.3348 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0033 0.3348 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0042 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0033 0.3348 0.5
Mycobacterium leprae putative cytochrome p450 0.0033 0.3348 0.5
Leishmania major cytochrome p450-like protein 0.0033 0.3348 0.3348
Leishmania major cytochrome p450-like protein 0.0033 0.3348 0.3348
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0033 0.3348 0.5
Schistosoma mansoni cytochrome P450 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0033 0.3348 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0042 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0042 1 1
Trypanosoma brucei cytochrome P450, putative 0.0042 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0033 0.3348 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 1 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0033 0.3348 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0033 0.3348 0.5
Leishmania major cytochrome p450-like protein 0.0042 1 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0033 0.3348 0.3348

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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