Detailed information for compound 1289850

Basic information

Technical information
  • TDR Targets ID: 1289850
  • Name: 1-[5-(cyclohexyl-methylamino)-1,3,4-thiadiazo l-2-yl]-3-(3,5-dimethylphenyl)urea
  • MW: 359.489 | Formula: C18H25N5OS
  • H donors: 2 H acceptors: 3 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1nnc(s1)NC(=O)Nc1cc(C)cc(c1)C)C1CCCCC1
  • InChi: 1S/C18H25N5OS/c1-12-9-13(2)11-14(10-12)19-16(24)20-17-21-22-18(25-17)23(3)15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3,(H2,19,20,21,24)
  • InChiKey: LHIQDRRSJMXIQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-(cyclohexyl-methyl-amino)-1,3,4-thiadiazol-2-yl]-3-(3,5-dimethylphenyl)urea
  • E002-0524
  • NCGC00119901-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 3 0.0057 0.0054 0.0054
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0409 0.4621 1
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0054 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.0094 0.0204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0582 0.1259
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0057 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0214 0.0464
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0057 0.0054 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.0582 0.1259
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0582 0.1259
Loa Loa (eye worm) hypothetical protein 0.006 0.0094 0.0205
Brugia malayi MAP kinase sur-1 0.0057 0.0054 0.0118
Schistosoma mansoni protein kinase 0.0409 0.4621 1
Echinococcus granulosus mitogen activated protein kinase 0.0057 0.0054 0.0118
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.0582 0.1259
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0124 0.0927 1
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.0054 0.0118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.0582 0.1259
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.0094 0.0204
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0.0054 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0409 0.4621 0.4621
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.0094 0.0204
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0628 0.1359
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0057 0.0054 0.0118
Schistosoma mansoni hypothetical protein 0.0069 0.0214 0.0462
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.0913 0.1982
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0628 0.1363
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0207 0.2005 0.4339
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0207 0.2005 0.2005
Brugia malayi Neuronal symmetry protein 1 0.0409 0.4621 1
Schistosoma mansoni protein kinase 0.0409 0.4621 1
Loa Loa (eye worm) hypothetical protein 0.0408 0.4606 1
Trypanosoma brucei protein kinase, putative 0.0057 0.0054 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0057 0.0054 0.0118
Loa Loa (eye worm) MBCTL1 0.006 0.0094 0.0205
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.0094 0.0204
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0124 0.0927 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0628 0.1363
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.0582 0.0582
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0054 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.0094 0.0094
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0054 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0628 0.1359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.0582 0.0582
Schistosoma mansoni hypothetical protein 0.032 0.3463 0.7494
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.0582 0.1263
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0124 0.0927 0.2013
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0214 0.0462
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0057 0.0054 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.0094 0.0094
Giardia lamblia Kinase, CMGC MAPK 0.0057 0.0054 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.0582 0.1259
Echinococcus multilocularis mitogen activated protein kinase 0.0057 0.0054 0.0054

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 11.2202 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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