Detailed information for compound 1481766

Basic information

Technical information
  • TDR Targets ID: 1481766
  • Name: [2-(1-adamantylamino)-2-oxoethyl] 2-[(4-metho xybenzoyl)amino]acetate
  • MW: 400.468 | Formula: C22H28N2O5
  • H donors: 2 H acceptors: 3 LogP: 3.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NCC(=O)OCC(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C22H28N2O5/c1-28-18-4-2-17(3-5-18)21(27)23-12-20(26)29-13-19(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,27)(H,24,25)
  • InChiKey: BQJCSKLBQHWSBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(1-adamantylamino)-2-oxo-ethyl] 2-[(4-methoxybenzoyl)amino]acetate
  • 2-[[(4-methoxyphenyl)-oxomethyl]amino]acetic acid [2-(1-adamantylamino)-2-oxoethyl] ester
  • 2-[(4-methoxybenzoyl)amino]acetic acid [2-(1-adamantylamino)-2-keto-ethyl] ester
  • [2-(1-adamantylamino)-2-oxo-ethyl] 2-[(4-methoxyphenyl)carbonylamino]ethanoate
  • ZINC04977012
  • T0508-9832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
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
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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Plasmodium vivax protein kinase Crk2 0.1149 0.5415 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0184 0.0336
Echinococcus granulosus roundabout 2 0.008 0.0247 0.0247
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0335 0.0614
Echinococcus granulosus peroxidasin 0.0029 0.0002 0.0002
Echinococcus granulosus cyclin dependent kinase 7 0.0436 0.1967 0.1967
Echinococcus granulosus Immunoglobulin 0.0051 0.0105 0.0105
Echinococcus granulosus cyclin dependent kinase 1 0.1149 0.5415 0.5415
Loa Loa (eye worm) CAMK protein kinase 0.0033 0.0018 0.0029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0127 0.0127
Trypanosoma cruzi cdc2-related kinase 3 0.1149 0.5415 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1149 0.5415 1
Schistosoma mansoni nephrin 0.0063 0.0167 0.0167
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0264 0.1135 0.1135
Brugia malayi cyclin-dependent kinase 7 homolog 0.0436 0.1967 0.363
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Schistosoma mansoni septate junction protein 0.0029 0.0002 0.0002
Echinococcus granulosus roundabout 2 0.0029 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Brugia malayi hypothetical protein 0.0051 0.0105 0.0189
Echinococcus multilocularis roundabout 2 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0015
Echinococcus granulosus cyclin dependent kinase 6 0.0927 0.4341 0.4341
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0049 0.0098 0.0176
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0557 0.1025
Trypanosoma cruzi cdc2-related kinase 1 0.1149 0.5415 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.001 0.0015
Echinococcus granulosus lachesin 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.008 0.0247 0.0452
Echinococcus granulosus epidermal growth factor receptor 0.044 0.1988 0.1988
Schistosoma mansoni titin 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0051 0.0105 0.0105
Schistosoma mansoni neuroglian 0.0029 0.0002 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0127 0.0231
Brugia malayi Immunoglobulin I-set domain containing protein 0.0033 0.0018 0.0029
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.1149 0.5415 1
Echinococcus granulosus neuroglian 0.0029 0.0002 0.0002
Echinococcus multilocularis titin 0.0033 0.0018 0.0018
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.1149 0.5415 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0827 0.3856 0.7119
Echinococcus granulosus neuroglian 0.0063 0.0167 0.0167
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0029 0.0002 0.0002
Echinococcus granulosus twitchin 0.0083 0.0263 0.0263
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Schistosoma mansoni vesicular amine transporter 0.0051 0.0105 0.0105
Echinococcus multilocularis GPCR, family 2 0.0031 0.001 0.001
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0335 0.0614
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.001 0.001
Echinococcus granulosus cyclin dependent kinase 0.1149 0.5415 0.5415
Onchocerca volvulus Tyrosine kinase homolog 0.0772 0.3594 1
Echinococcus multilocularis epidermal growth factor receptor 0.044 0.1988 0.1988
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0264 0.1135 0.1135
Trichomonas vaginalis CMGC family protein kinase 0.1149 0.5415 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0127 0.0127
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0127 0.0231
Brugia malayi Protein kinase domain containing protein 0.1149 0.5415 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.001 0.001
Echinococcus granulosus roundabout 2 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.044 0.1988 0.1988
Echinococcus granulosus GPCR family 2 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0067 0.0184 0.0336
Echinococcus multilocularis hemicentin 1 0.0029 0.0002 0.0002
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0098 0.0335 0.0614
Echinococcus multilocularis cyclin dependent kinase 6 0.0927 0.4341 0.4341
Schistosoma mansoni tyrosine kinase 0.0264 0.1135 0.1135
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Echinococcus granulosus titin 0.0033 0.0018 0.0018
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0018 0.0018
Echinococcus multilocularis insulin receptor 0.0264 0.1135 0.1135
Brugia malayi Latrophilin receptor protein 2 0.0031 0.001 0.0015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0127 0.0127
Echinococcus multilocularis 0.0251 0.1073 0.1073
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0067 0.0184 0.0184
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.4594 0.4594
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0029 0.0002 0.0002
Echinococcus multilocularis peroxidasin 0.0029 0.0002 0.0002
Echinococcus multilocularis cyclin dependent kinase 1 0.1149 0.5415 0.5415
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0033 0.0018 0.0029
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.044 0.1988 0.1988
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0051 0.0105 0.0105
Schistosoma mansoni serine/threonine protein kinase 0.1149 0.5415 0.5415
Schistosoma mansoni cell adhesion molecule 0.0029 0.0002 0.0002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0051 0.0105 0.0189
Schistosoma mansoni serine/threonine protein kinase 0.0436 0.1967 0.1967
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.001 0.001
Schistosoma mansoni tyrosine kinase 0.0264 0.1135 0.1135
Schistosoma mansoni septate junction protein 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0127 0.0127
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.1149 0.5415 0.5415
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0029 0.0002 0.0002
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0051 0.0105 0.0105
Brugia malayi Protein kinase domain containing protein 0.0264 0.1135 0.2092
Brugia malayi MH2 domain containing protein 0.0144 0.0557 0.1025
Brugia malayi protein unc-22 0.0033 0.0018 0.0029
Schistosoma mansoni tyrosine kinase 0.0815 0.3802 0.3802
Loa Loa (eye worm) TK/INSR protein kinase 0.0264 0.1135 0.2092
Echinococcus multilocularis neuroglian 0.0063 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0335 0.0614
Echinococcus multilocularis Immunoglobulin 0.0051 0.0105 0.0105
Brugia malayi cell division control protein 2 homolog 0.1149 0.5415 1
Schistosoma mansoni cell adhesion molecule 0.0029 0.0002 0.0002
Schistosoma mansoni microtubule-associated protein tau 0.2097 1 1
Schistosoma mansoni nephrin 0.0029 0.0002 0.0002
Echinococcus multilocularis cyclin dependent kinase 7 0.0436 0.1967 0.1967
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.1149 0.5415 1
Trypanosoma brucei cdc2-related kinase 1 0.1149 0.5415 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0827 0.3856 0.7119
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0333 0.1473 0.1473
Schistosoma mansoni serine/threonine protein kinase 0.0927 0.4341 0.4341
Echinococcus granulosus geminin 0.0333 0.1473 0.1473
Echinococcus multilocularis cyclin dependent kinase 1 0.1149 0.5415 0.5415
Echinococcus multilocularis neuroglian 0.0029 0.0002 0.0002
Echinococcus granulosus epidermal growth factor receptor 0.0815 0.3802 0.3802
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0029 0.0002 0.0002
Echinococcus multilocularis epidermal growth factor receptor 0.0815 0.3802 0.3802
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.1149 0.5415 1
Echinococcus granulosus insulin receptor 0.0264 0.1135 0.1135
Schistosoma mansoni hypothetical protein 0.0333 0.1473 0.1473
Echinococcus multilocularis Immunoglobulin 0.0051 0.0105 0.0105
Schistosoma mansoni serine/threonine protein kinase 0.0436 0.1967 0.1967
Schistosoma mansoni tyrosine kinase 0.0431 0.1944 0.1944
Echinococcus multilocularis geminin 0.0333 0.1473 0.1473
Giardia lamblia Kinase, CMGC CDK 0.1149 0.5415 0.5
Echinococcus granulosus titin 0.0033 0.0018 0.0018
Onchocerca volvulus 0.0033 0.0018 0.0043
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.001 0.0015
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0029 0.0002 0.0002
Echinococcus granulosus contactin 0.0029 0.0002 0.0002
Echinococcus granulosus hemicentin 1 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.0039 0.0047 0.0047
Brugia malayi Fibronectin type III domain containing protein 0.0051 0.0105 0.0189
Schistosoma mansoni roundabout 0.0029 0.0002 0.0002
Trypanosoma cruzi cdc2-related kinase 3 0.1149 0.5415 1
Echinococcus multilocularis hemicentin 1 0.0029 0.0002 0.0002
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.044 0.1988 0.1988
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0184 0.0336
Echinococcus granulosus cyclin dependent kinase 5 0.1149 0.5415 0.5415
Schistosoma mansoni serine/threonine protein kinase 0.1149 0.5415 0.5415
Schistosoma mansoni titin 0.0033 0.0018 0.0018
Entamoeba histolytica cell division protein kinase 2, putative 0.1149 0.5415 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0029 0.0002 0.0002
Trypanosoma brucei cdc2-related kinase 3 0.1149 0.5415 1
Echinococcus multilocularis roundabout 2 0.0029 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0067 0.0184 0.0184
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0018 0.0018
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0557 0.1025
Onchocerca volvulus 0.075 0.3487 0.9702
Echinococcus multilocularis roundabout 2 0.008 0.0247 0.0247
Schistosoma mansoni cell adhesion molecule 0.0029 0.0002 0.0002
Echinococcus multilocularis cyclin dependent kinase 0.1149 0.5415 0.5415
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0436 0.1967 0.363
Echinococcus granulosus tyrosine protein kinase otk 0.0029 0.0002 0.0002
Brugia malayi Furin-like cysteine rich region family protein 0.0815 0.3802 0.7019
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1149 0.5415 1
Schistosoma mansoni cell adhesion molecule 0.0067 0.0184 0.0184
Trypanosoma cruzi cdc2-related kinase 1 0.1149 0.5415 1
Plasmodium falciparum protein kinase 5 0.1149 0.5415 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0247 0.0452
Giardia lamblia Kinase, CMGC CDK 0.1149 0.5415 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0815 0.3802 0.7019
Loa Loa (eye worm) hypothetical protein 0.1129 0.532 0.9824
Schistosoma mansoni tyrosine kinase 0.0431 0.1944 0.1944
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0127 0.0127
Trichomonas vaginalis CMGC family protein kinase 0.1149 0.5415 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0127 0.0127
Echinococcus multilocularis twitchin 0.0033 0.0018 0.0018
Echinococcus granulosus defective proboscis extension response 0.0051 0.0105 0.0105
Echinococcus multilocularis cyclin dependent kinase 5 0.1149 0.5415 0.5415
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0029 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.0431 0.1944 0.1944
Echinococcus multilocularis lachesin 0.0029 0.0002 0.0002
Entamoeba histolytica cell division protein kinase 2, putative 0.1149 0.5415 1
Echinococcus multilocularis microtubule associated protein 2 0.2097 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1149 0.5415 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0189
Echinococcus multilocularis tyrosine protein kinase otk 0.0029 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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) 14.1254 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.575 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 (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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