Detailed information for compound 1219113

Basic information

Technical information
  • TDR Targets ID: 1219113
  • Name: 3-cyclohexyl-1-[1-(phenylmethylsulfonyl)piper idin-4-yl]urea
  • MW: 379.517 | Formula: C19H29N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)NC1CCN(CC1)S(=O)(=O)Cc1ccccc1
  • InChi: 1S/C19H29N3O3S/c23-19(20-17-9-5-2-6-10-17)21-18-11-13-22(14-12-18)26(24,25)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,20,21,23)
  • InChiKey: CPZQYGGTZCHHPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-cyclohexyl-1-[1-(phenylmethylsulfonyl)-4-piperidyl]urea
  • 3-cyclohexyl-1-[1-(phenylmethylsulfonyl)-4-piperidinyl]urea
  • 1-[1-(benzylsulfonyl)-4-piperidyl]-3-cyclohexyl-urea
  • 1-Cyclohexyl-3-(1-phenylmethanesulfonyl-piperidin-4-yl)-urea
  • MLS000075932
  • SMR000000391

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.031 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0441 0.0586
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus ornithine aminotransferase 0.0044 0.0021 0.0028
Mycobacterium ulcerans L-lysine aminotransferase 0.0044 0.0021 0.0021
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.7528 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0441 0.0586
Mycobacterium tuberculosis Probable aminotransferase 0.031 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.0021 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0236 0.0314
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.7528 1
Schistosoma mansoni hypothetical protein 0.0205 0.605 1
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0044 0.0021 0.0021
Echinococcus multilocularis Aminotransferase class III 0.0044 0.0021 0.0028
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0441 0.0586
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0441 0.0586
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0441 0.073
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis geminin 0.0205 0.605 0.8037
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0044 0.0021 0.0021
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0044 0.0021 0.0021
Mycobacterium ulcerans hypothetical protein 0.031 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.0021 1
Echinococcus granulosus geminin 0.0205 0.605 0.8037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0441 0.073
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0021 0.0028
Schistosoma mansoni hypothetical protein 0.0205 0.605 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0441 0.0586
Loa Loa (eye worm) hypothetical protein 0.0244 0.7528 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0236 0.039
Onchocerca volvulus 0.005 0.0236 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.2992 0.3975
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.031 1 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.0021 0.0035
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0044 0.0021 0.0021
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.2992 0.3975
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8797 0.8797
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.0021 0.0028
Schistosoma mansoni hypothetical protein 0.005 0.0236 0.039
Brugia malayi MH2 domain containing protein 0.0123 0.2992 0.3975
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0044 0.0021 0.0021
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0021 0.0028
Plasmodium falciparum ornithine aminotransferase 0.0044 0.0021 0.5
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0044 0.0021 0.0021
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0044 0.0021 0.0021
Brugia malayi hypothetical protein 0.0244 0.7528 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0044 0.0021 0.0021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0441 0.0586
Mycobacterium ulcerans acetylornithine aminotransferase 0.0044 0.0021 0.0021
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0044 0.0021 0.0021
Echinococcus granulosus Aminotransferase class III 0.0044 0.0021 0.0028
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0044 0.0021 0.0021
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0044 0.0021 0.0021
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.0021 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.0021 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.031 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0441 0.073

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0323 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.0323 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) = 8.9125 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) 10 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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