Detailed information for compound 1441932

Basic information

Technical information
  • TDR Targets ID: 1441932
  • Name: 1-(6-bicyclo[2.2.1]heptanyl)-3-(3-chloropheny l)urea
  • MW: 264.751 | Formula: C14H17ClN2O
  • H donors: 2 H acceptors: 1 LogP: 3.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)Cl)NC1CC2CC1CC2
  • InChi: 1S/C14H17ClN2O/c15-11-2-1-3-12(8-11)16-14(18)17-13-7-9-4-5-10(13)6-9/h1-3,8-10,13H,4-7H2,(H2,16,17,18)
  • InChiKey: KHWMXALDGHPVGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-chlorophenyl)-1-norbornan-2-yl-urea
  • 3-(3-chlorophenyl)-1-(2-norbornanyl)urea
  • 3-(3-chlorophenyl)-1-(2-norbornyl)urea
  • MLS001000819
  • N-bicyclo[2.2.1]hept-2-yl-N'-(3-chlorophenyl)urea
  • SMR000498477

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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 %
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
Schistosoma mansoni hypothetical protein 0.0205 0.5388 0.5388
Echinococcus multilocularis geminin 0.0205 0.5388 0.5712
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0464 0.0464
Schistosoma mansoni retinoic acid receptor RXR 0.0345 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0628 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0077 0.1221
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7799 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0077 0.0077
Mycobacterium ulcerans beta-lactamase 0.0043 0.0077 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Brugia malayi beta-lactamase 0.0043 0.0077 0.1221
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0628 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0628 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0464 0.7395
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0077 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0077 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0077 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0077 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0628 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0077 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0464 0.0417
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0464 0.0417
Echinococcus granulosus geminin 0.0205 0.5388 0.5352
Leishmania major hypothetical protein, conserved 0.0043 0.0077 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0077 0.1221
Trichomonas vaginalis esterase, putative 0.0043 0.0077 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0464 0.7395
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0077 0.1221
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0077 0.0077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0464 0.0391
Brugia malayi beta-lactamase family protein 0.0043 0.0077 0.1221
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0077 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0464 0.0464
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0077 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0077 0.5
Onchocerca volvulus 0.0043 0.0077 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0464 0.0464
Toxoplasma gondii ABC1 family protein 0.0043 0.0077 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0077 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0326 0.9374 1
Onchocerca volvulus 0.0043 0.0077 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0077 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0077 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Brugia malayi beta-lactamase family protein 0.0043 0.0077 0.1221
Schistosoma mansoni hypothetical protein 0.0205 0.5388 0.5388
Loa Loa (eye worm) hypothetical protein 0.0043 0.0077 0.1221
Mycobacterium ulcerans hypothetical protein 0.0043 0.0077 0.5
Onchocerca volvulus 0.0043 0.0077 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0464 0.0391

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 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) 2.5929 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) = 3.5481 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 35.4813 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 (binding) = 39.8107 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) 100 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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