Detailed information for compound 156568

Basic information

Technical information
  • TDR Targets ID: 156568
  • Name: (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarb amate
  • MW: 181.212 | Formula: C9H13N2O2+
  • H donors: 0 H acceptors: 1 LogP: 0.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1cccc(c1)OC(=O)N(C)C
  • InChi: 1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
  • InChiKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Pyridine N-Oxide
  • Pyridostigmine
  • Pyridostigmine Bromide
  • Pyridostigmine Bromine
  • Pyridostigminum
  • N,N-dimethylcarbamic acid (1-methyl-3-pyridin-1-iumyl) ester
  • N,N-dimethylcarbamic acid (1-methylpyridin-1-ium-3-yl) ester
  • 155-97-5
  • KBio1_000207
  • Lopac0_001035
  • KBioSS_002083
  • Spectrum_001603
  • Spectrum5_001046
  • IDI1_000207
  • Spectrum3_001909
  • KBio2_002083
  • KBio2_004651
  • KBio3_002982
  • ZINC00002009
  • Spectrum2_000861
  • AQ-776/42801589
  • KBio2_007219
  • Lopac-P-9797
  • NCGC00015862-01
  • NCI60_028530
  • 3-(((Dimethylamino)carbonyl)oxy)-1-methylpyridinium
  • 5-21-02-00078 (Beilstein Handbook Reference)
  • BRN 1428269
  • Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl- (9CI)
  • Pyridinium, 3-hydroxy-1-methyl-, dimethylcarbamate (ester)
  • C07410
  • DivK1c_000207
  • NINDS_000207
  • BSPBio_003478
  • SPBio_000901

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Torpedo californica Acetylcholinesterase Starlite/ChEMBL No references
Bos taurus Acetylcholinesterase Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 0.7487 0.7487
Echinococcus granulosus acetylcholinesterase 0.0287 0.7487 0.7477
Loa Loa (eye worm) carboxylesterase 0.0048 0.0039 0.0039
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0367 1 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0287 0.7487 0.7487
Trypanosoma cruzi thymidylate kinase, putative 0.0367 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1157 0.1157
Mycobacterium ulcerans thymidylate kinase 0.0367 1 1
Echinococcus granulosus chromobox protein 1 0.0084 0.1157 0.1122
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Plasmodium falciparum thymidylate kinase 0.0367 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0287 0.7487 0.7477
Chlamydia trachomatis thymidylate kinase 0.0367 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0048 0.0039 0.0039
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Onchocerca volvulus 0.0048 0.0039 0.0039
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0112 0.0112
Echinococcus granulosus chromobox protein 1 0.0084 0.1157 0.1122
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0367 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 0.7487 0.7477
Trypanosoma cruzi thymidylate kinase, putative 0.0367 1 1
Brugia malayi Carboxylesterase family protein 0.0287 0.7487 0.7487
Brugia malayi Carboxylesterase family protein 0.0048 0.0039 0.0039
Treponema pallidum thymidylate kinase (tmk) 0.0367 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0287 0.7487 0.7487
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0112 0.0112
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0367 1 0.5
Onchocerca volvulus 0.0048 0.0039 0.0039
Loa Loa (eye worm) thymidylate kinase 0.0367 1 1
Onchocerca volvulus 0.0048 0.0039 0.0039
Giardia lamblia CDC8 0.0367 1 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.0367 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0367 1 1
Brugia malayi Carboxylesterase family protein 0.0287 0.7487 0.7487
Brugia malayi hypothetical protein 0.0048 0.0039 0.0039
Trypanosoma brucei thymidylate kinase, putative 0.0367 1 0.5
Schistosoma mansoni hypothetical protein 0.0367 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0287 0.7487 0.7477
Toxoplasma gondii thymidylate kinase 0.0367 1 0.5
Schistosoma mansoni thymidylate kinase 0.0367 1 1
Brugia malayi Carboxylesterase family protein 0.0048 0.0039 0.0039
Schistosoma mansoni chromobox protein 0.0084 0.1157 0.1122
Echinococcus granulosus acetylcholinesterase 0.0287 0.7487 0.7477
Echinococcus multilocularis chromobox protein 1 0.0084 0.1157 0.1122
Leishmania major thymidylate kinase-like protein 0.0367 1 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.1157 0.1122
Loa Loa (eye worm) carboxylesterase 0.0048 0.0039 0.0039
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Echinococcus multilocularis thymidylate kinase 0.0367 1 1
Echinococcus granulosus thymidylate kinase 0.0367 1 1
Onchocerca volvulus 0.0048 0.0039 0.0039
Trypanosoma brucei thymidylate kinase, putative 0.0367 1 0.5
Schistosoma mansoni thymidylate kinase 0.0367 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1157 0.1157
Brugia malayi Carboxylesterase family protein 0.0048 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0287 0.7487 0.7487
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Onchocerca volvulus Putative thymidylate kinase 0.0367 1 1
Echinococcus granulosus carboxylesterase 5A 0.0287 0.7487 0.7477
Onchocerca volvulus 0.0048 0.0039 0.0039
Plasmodium vivax thymidylate kinase, putative 0.0367 1 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0048 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0048 0.0039 0.0039
Schistosoma mansoni chromobox protein 0.0084 0.1157 0.1122
Echinococcus multilocularis acetylcholinesterase 0.0287 0.7487 0.7477
Brugia malayi Carboxylesterase family protein 0.0048 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
% maximum response (binding) = 2.47 % Inhibition of Pgp expressed in MDR1-MDCKII cells measured by calcein-AM assay ChEMBL. 11602674
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
CL (ADMET) = 2.4 ml/min.kg Hepatic clearance in human ChEMBL. 20070106
CL (ADMET) = 9.6 ml/min.kg Total body clearance in human ChEMBL. 19445515
CL (ADMET) = 9.6 ml/min.kg Total clearance in human ChEMBL. 20070106
CL_renal (ADMET) = 7.2 ml/min.kg Renal clearance in human ChEMBL. 19445515
CL_renal (ADMET) = 7.2 ml/min.kg Renal clearance in human ChEMBL. 20070106
ED50 (functional) = 13.6 nM kg-1 Ability to antagonize paraoxon (1.0 mg/kg sc)-induced motor incoordination in mice. ChEMBL. 2033583
ED50 (functional) = 1.3 uM kg-1 Protecting activity of the compound after paraoxon induced toxicity. ChEMBL. 2153818
ED50 (functional) = 1.3 uM kg-1 Protecting activity of the compound after paraoxon induced toxicity. ChEMBL. 2153818
IC50 (binding) = 82 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method ChEMBL. No reference
IC50 (binding) = 0.05 uM Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50% ChEMBL. 2033583
Inhibition (ADMET) Inhibition of human CYP1A2 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using ethoxyresorufin as substrate after 30 mins ChEMBL. 22931300
Inhibition (ADMET) Inhibition of human CYP2C9 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate after 30 mins ChEMBL. 22931300
Inhibition (ADMET) Inhibition of human CYP3A4 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using diethoxyfluorescein as substrate after 30 mins ChEMBL. 22931300
Inhibition (ADMET) Inhibition of human CYP2D6 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 4-methylaminoethyl-7-methoxycoumarin as substrate after 30 mins ChEMBL. 22931300
Inhibition (ADMET) Inhibition of human CYP3A4 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 7-benzyloxyquinoline as substrate after 30 mins ChEMBL. 22931300
Inhibition (binding) = 59 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 59 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 93 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
Inhibition (binding) = 93 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
k2' (binding) = 2.91 M-1 min-1 Inhibitory activity against Acetylcholinesterase (AChE) and Bimolecular rate constant was reported ChEMBL. 11831902
k2' (binding) = 2.91 M-1 min-1 Inhibitory activity against Acetylcholinesterase (AChE) and Bimolecular rate constant was reported ChEMBL. 11831902
k2' (binding) = 4.56 M-1 min-1 Inhibitory activity against Butyrylcholinesterase (BChE) and Bimolecular rate was reported ChEMBL. 11831902
k2' (binding) = 4.56 M-1 min-1 Inhibitory activity against Butyrylcholinesterase (BChE) and Bimolecular rate was reported ChEMBL. 11831902
k2c (binding) = 0.52 min-1 Inhibitory activity against Butyrylcholinesterase (BChE) Carbamylation rate was reported ChEMBL. 11831902
k2c (binding) = 0.52 min-1 Inhibitory activity against Butyrylcholinesterase (BChE) Carbamylation rate was reported ChEMBL. 11831902
k2c (binding) = 5.78 min-1 Inhibitory activity against Acetylcholinesterase (AChE) and Carbamylation rate was reported ChEMBL. 11831902
k2c (binding) = 5.78 min-1 Inhibitory activity against Acetylcholinesterase (AChE) and Carbamylation rate was reported ChEMBL. 11831902
k3 (binding) = 34000 min-1 M-1 Anticholinesterase activity and the bimolecular rate constant was determined from the inhibition of butyrylcholinesterase purified from human serum ChEMBL. 2738887
k3 (binding) = 34000 min-1 M-1 Anticholinesterase activity and the bimolecular rate constant was determined from the inhibition of butyrylcholinesterase purified from human serum ChEMBL. 2738887
Ki (binding) = 0.0000035 M Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase ChEMBL. 2738887
Ki (binding) = 0.0000035 M Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase ChEMBL. 2738887
Ki (binding) = 0.0000197 M Inhibitory activity against Acetylcholinesterase (AChE) ChEMBL. 11831902
Ki (binding) = 0.0000197 M Inhibitory activity against Acetylcholinesterase (AChE) ChEMBL. 11831902
Ki (binding) > 0.0001 M Inhibition of [3H]-NMS (N-[3H]-methylscopolamine) binding to Muscarinic acetylcholine receptor (mAChR) ChEMBL. 11831902
Ki (binding) > 0.0001 M Inhibition of [3H]-NMS (N-[3H]-methylscopolamine) binding to Muscarinic acetylcholine receptor (mAChR) ChEMBL. 11831902
Ki (binding) = 0.000114 M Inhibitory activity against Butyrylcholinesterase (BChE) ChEMBL. 11831902
Ki (binding) = 0.000114 M Inhibitory activity against Butyrylcholinesterase (BChE) ChEMBL. 11831902
Ki (binding) uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB; NA means no significant activity at 10e-3 M ChEMBL. No reference
Ki (binding) uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes (NA = no significant activity at 10e-3 M) ChEMBL. No reference
Ki (binding) 0 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes (NA = no significant activity at 10e-3 M) ChEMBL. No reference
Ki (binding) 0 uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB; NA means no significant activity at 10e-3 M ChEMBL. No reference
LD50 (ADMET) = 10.3 uM kg-1 Tested for its ability to protect mice against paraoxon-induced lethality. ChEMBL. 2153818
LD50 (ADMET) = 10.3 uM kg-1 Tested for its ability to protect mice against paraoxon-induced lethality. ChEMBL. 2153818
Papp (ADMET) = 10.2 nm/s Apparent permeability (Papp) from apical to basolateral side determined in MDR1-MDCKII cells ChEMBL. 11602674
Papp (ADMET) = 12.6 nm/s Apparent permeability (Papp) from basolateral to apical side determined in MDR1-MDCKII cells ChEMBL. 11602674
PD50 (functional) = 0.66 uM kg-1 Ability to antagonize paraoxon-induced lethality in mice.(micromol/kg required to protect 50% of the mice for 24 h versus a LD99 dose of paraoxon) ChEMBL. 2033583
Potency (functional) 0.0067 uM PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 0.0631 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.31 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: Validation 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):AID493125, AID504467] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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
Ratio IC50 (ADMET) = 2 Inhibition of human CYP2C19 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 3-butyryl-7-methoxycoumarin as substrate after 30 mins ChEMBL. 22931300
Therapeutic index (ADMET) = 8 Therapeutic index is the ratio of LD50 to ED50 ChEMBL. 2153818
Vdss (ADMET) = 1.1 L/Kg Volume of distribution at steady state in human ChEMBL. 20070106

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.
 
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External resources for this compound

Bibliographic References

5 literature references were collected for this gene.

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