Detailed information for compound 434396

Basic information

Technical information
  • TDR Targets ID: 434396
  • Name: 1-(1-adamantyl)-3-(3-hydroxypropyl)urea
  • MW: 252.353 | Formula: C14H24N2O2
  • H donors: 3 H acceptors: 2 LogP: 1.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C14H24N2O2/c17-3-1-2-15-13(18)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12,17H,1-9H2,(H2,15,16,18)
  • InChiKey: QADGUCFKHPQVSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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 bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
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 mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0306 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1077 0.1003
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1676 0.1607
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1077 0.1003
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0306 1 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4236 0.968
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4236 0.9693
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1077 0.2134
Loa Loa (eye worm) hypothetical protein 0.0032 0.0244 0.0557
Giardia lamblia Rrm3p helicase 0.0306 1 0.5
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.6126 0.5
Schistosoma mansoni hypothetical protein 0.0306 1 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.437 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1077 0.1077
Loa Loa (eye worm) DEAH box polypeptide 35 0.0032 0.0244 0.0557
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0306 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0656 0.0579
Loa Loa (eye worm) hypothetical protein 0.0049 0.0862 0.1973
Onchocerca volvulus Huntingtin homolog 0.0148 0.437 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1077 0.1077
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1077 0.2465
Loa Loa (eye worm) hypothetical protein 0.0046 0.0761 0.1741
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0306 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4236 0.9693
Loa Loa (eye worm) hypothetical protein 0.0148 0.437 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1077 0.1003
Brugia malayi Bromodomain containing protein 0.0046 0.0758 0.1372
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0082 0.0082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1077 0.1077
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0306 1 0.5
Brugia malayi hypothetical protein 0.0148 0.437 1
Trichomonas vaginalis conserved hypothetical protein 0.0306 1 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.2332 0.5132
Entamoeba histolytica hypothetical protein, conserved 0.0306 1 0.5
Brugia malayi Probable ATP-dependent helicase DHX35 0.0032 0.0244 0.0144
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0306 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1676 0.1607
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.6126 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.1829 0.1829
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1077 0.1003
Loa Loa (eye worm) hypothetical protein 0.0085 0.2148 0.4916
Loa Loa (eye worm) hypothetical protein 0.0148 0.437 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0306 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0306 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0306 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0656 0.0579
Loa Loa (eye worm) hypothetical protein 0.0052 0.0944 0.2161

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 746 nM Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay ChEMBL. 17894481
IC50 (binding) = 746 nM Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay ChEMBL. 17894481
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1 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) 2.2387 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (binding) = 15.8489 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) 18.526 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) 29.0929 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

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

1 literature reference was collected for this gene.

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