Detailed information for compound 180107

Basic information

Technical information
  • TDR Targets ID: 180107
  • Name: 119-36-8
  • MW: 152.147 | Formula: C8H8O3
  • H donors: 1 H acceptors: 2 LogP: 1.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1O
  • InChi: 1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
  • InChiKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(Methoxycarbonyl)phenol
  • 2-Carbomethoxyphenol
  • 2-hydroxybenzoic acid methyl ester
  • 2-Hydroxybenzoic acid, methyl ester
  • 2-methoxybenzoic acid
  • 4-10-00-00143 (Beilstein Handbook Reference)
  • 76631_FLUKA
  • 8022-86-4
  • 8024-54-2
  • 84332_FLUKA
  • AI3-00090
  • Analgit
  • Benzoic acid, 2-hydroxy-, methyl ester
  • Betula
  • Betula Lenta
  • Betula oil
  • Birch oil
  • Birch oil, sweet
  • BRN 0971516
  • C12305
  • Caswell No. 577
  • CCRIS 6259
  • D01087
  • EINECS 204-317-7
  • Enamine_001611
  • EPA Pesticide Chemical Code 076601
  • Exagien
  • FEMA No. 2745
  • FEMA Number 2745
  • Flucarmit
  • Gaultheria Oil, artificial
  • Gaultheria oil
  • Gaultheriaoel
  • HSDB 1935
  • InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H
  • LS-616
  • M2047_SIAL
  • M6752_SIAL
  • methyl 2-hydroxybenzoate
  • Methyl o-hydroxybenzoate
  • methyl salicylate
  • Methyl salicylate (JP15/NF)
  • Methyl salicylate (TN)
  • Methyl salicylate (natural)
  • Methyl salicylate [JAN]
  • Methylester kyseliny salicylove [Czech]
  • Metylester kyseliny salicylove [Czech]
  • Metylester kyseliny salicylove
  • Natural Wintergreen Oil
  • NCGC00091106-01
  • NCGC00091106-02
  • NSC 8204
  • NSC8204
  • o-Hydroxybenzoic acid, methyl ester
  • Oil of Wintergreen
  • Panalgesic
  • Salicylic acid, methyl ester
  • Spicewood Oil
  • Sweet birch oil
  • Synthetic Wintergreen Oil
  • T0505-2596
  • Teaberry oil
  • Theragesic
  • W215481_ALDRICH
  • W274518_ALDRICH
  • W311308_ALDRICH
  • wintergreen oil
  • Wintergreen Oil, synthetic
  • Wintergruenoel
  • WLN: QR BVO1
  • ZINC00000490

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0033 0.0761 0.2283
Schistosoma mansoni lamin 0.0033 0.0761 0.29
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0196 0.0196
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0761 0.0761
Brugia malayi hypothetical protein 0.008 0.2521 0.2521
Loa Loa (eye worm) hypothetical protein 0.0099 0.3231 0.3231
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0131 0.0394
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0109
Schistosoma mansoni hypothetical protein 0.0082 0.2625 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0131 0.0394
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0109
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0761 0.0761
Echinococcus multilocularis jun protein 0.0101 0.3335 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0761 0.0761
Loa Loa (eye worm) hypothetical protein 0.0032 0.0739 0.0739
Onchocerca volvulus 0.008 0.2521 1
Echinococcus granulosus lamin dm0 0.0033 0.0761 0.2283
Brugia malayi bZIP transcription factor family protein 0.0101 0.3335 0.3335
Echinococcus granulosus jun protein 0.0101 0.3335 1
Echinococcus multilocularis lamin dm0 0.0033 0.0761 0.2283
Echinococcus granulosus intermediate filament protein 0.0033 0.0761 0.2283
Onchocerca volvulus 0.0033 0.0761 0.302
Schistosoma mansoni lamin 0.0033 0.0761 0.29
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0761 0.0761
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0196 0.0196
Echinococcus multilocularis lamin 0.0033 0.0761 0.2283
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.3335 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Brugia malayi intermediate filament protein 0.0033 0.0761 0.0761
Onchocerca volvulus 0.0033 0.0761 0.302
Schistosoma mansoni intermediate filament proteins 0.0033 0.0761 0.29
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.3335 1
Schistosoma mansoni jun-related protein 0.0082 0.2625 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0131 0.0131
Echinococcus multilocularis musashi 0.0033 0.0761 0.2283

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of bovine liver MAOA ChEMBL. 18834112
Activity (binding) Inhibition of bovine liver MAOB ChEMBL. 18834112
Activity (binding) = 103 % Displacement of [3H]TBOB binding to GABA receptor in Musca domestica (house fly) heads homogenates assessed as [3H]TBOB binding at 500 uM incubated for 90 min by scintillation counting method ChEMBL. 22461383
I50 (functional) = 0.00103 M Inhibitory activity of the compound on germination of B. subtilis PCI219 spores was determined. ChEMBL. 6802973
IC50 (binding) DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Angiotensin AT2 radioligand binding (ligand: [125I] CGP-42112A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Cathepsin G enzyme inhibition (substrate: Suc-Ala-Ala-Pro-Phe-AMC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Calcitonin radioligand binding (ligand: [125I] Calcitonin (salmon)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR4 radioligand binding (ligand: [125I] TARC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Nitric Oxide Synthase, Inducible (iNOS) enzyme inhibition (substrate: L-Arginine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Neuropeptide Y Y2 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CXCR1 (IL-8A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligand: [125I] VEGF) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cholecystokinin CCKA radioligand binding (ligand: [3H] L-364,718) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CXCR2 (IL-8B) radioligand binding (ligand: [125I] IL-8) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Bradykinin B2 radioligand binding (ligand: [3H] Bradykinin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2A6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Insulin radioligand binding (ligand: [125I] Insulin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2E1 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Neuropeptide Y Y1 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, Angiotensin Converting Enzyme enzyme inhibition (substrate: FAPGG) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR5 radioligand binding (ligand: [125I] MIP-1alpha) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, ELA2 (Neutrophil Elastase 2) enzyme inhibition (substrate: N-MeOSuc-Ala-Ala-Pro-Val-pNA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Caspase 1 enzyme inhibition (substrate: Ac-YVAD-AMC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, Matrix Metalloprotease-1 (MMP-1) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, ERBB2 (HER2) enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Carbonic Anhydrase II enzyme inhibition (substrate: 4-Nitrophenyl acetate (4-NPA)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Platelet Activating Factor (PAF) radioligand binding (ligand: [3H] PAF) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Tachykinin NK1 radioligand binding (ligand: [3H] Substance P) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Phosphatase, PPP3CA (Calcineurin, PP2B) enzyme inhibition (substrate: DiFMUP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Estrogen ERbeta radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Vasoactive Intestinal Peptide VIP1 radioligand binding (ligand: [125I] VIP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Glycine, Strychnine-Sensitive radioligand binding (ligand: [3H] Strychnine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Nitric Oxide Synthase, Neuronal (nNOS) radioligand binding (ligand: [3H]L-Arginine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase PKCalpha enzyme inhibition (substrate: Histone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cannabinoid CB1 radioligand binding (ligand: [3H] SR141716A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2A6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Caspase 1 enzyme inhibition (substrate: Ac-YVAD-AMC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Bradykinin B2 radioligand binding (ligand: [3H] Bradykinin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cannabinoid CB1 radioligand binding (ligand: [3H] SR141716A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR4 radioligand binding (ligand: [125I] TARC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Calcitonin radioligand binding (ligand: [125I] Calcitonin (salmon)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR5 radioligand binding (ligand: [125I] MIP-1alpha) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Carbonic Anhydrase II enzyme inhibition (substrate: 4-Nitrophenyl acetate (4-NPA)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Neuropeptide Y Y1 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligand: [125I] VEGF) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Angiotensin AT2 radioligand binding (ligand: [125I] CGP-42112A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Tachykinin NK1 radioligand binding (ligand: [3H] Substance P) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CXCR2 (IL-8B) radioligand binding (ligand: [125I] IL-8) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Glycine, Strychnine-Sensitive radioligand binding (ligand: [3H] Strychnine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, Angiotensin Converting Enzyme enzyme inhibition (substrate: FAPGG) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Nitric Oxide Synthase, Inducible (iNOS) enzyme inhibition (substrate: L-Arginine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2E1 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CXCR1 (IL-8A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Cathepsin G enzyme inhibition (substrate: Suc-Ala-Ala-Pro-Phe-AMC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, ERBB2 (HER2) enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Phosphatase, PPP3CA (Calcineurin, PP2B) enzyme inhibition (substrate: DiFMUP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Vasoactive Intestinal Peptide VIP1 radioligand binding (ligand: [125I] VIP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Neuropeptide Y Y2 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase PKCalpha enzyme inhibition (substrate: Histone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cholecystokinin CCKA radioligand binding (ligand: [3H] L-364,718) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Platelet Activating Factor (PAF) radioligand binding (ligand: [3H] PAF) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, Matrix Metalloprotease-1 (MMP-1) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Insulin radioligand binding (ligand: [125I] Insulin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Nitric Oxide Synthase, Neuronal (nNOS) radioligand binding (ligand: [3H]L-Arginine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, ELA2 (Neutrophil Elastase 2) enzyme inhibition (substrate: N-MeOSuc-Ala-Ala-Pro-Val-pNA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Estrogen ERbeta radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
Log 1/I50 (functional) = 3 Inhibition of B. subtilis PCI219 spore germination, expressed as log 1/I50 ChEMBL. 6802973
logD (ADMET) = 2.46 Partition coefficient (logD7.2) ChEMBL. 6802973
logP (ADMET) = 2.46 Partition coefficient (logP) ChEMBL. 6802973
pKa = 10.2 Dissociation constant (pKa) ChEMBL. 6802973
Potency (functional) 0.0025 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.5281 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.934 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 55.0956 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) 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

2 literature references were collected for this gene.

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