Detailed information for compound 176439

Basic information

Technical information
  • TDR Targets ID: 176439
  • Name: 1,3-Benzenediamine, N-(2-(((5-((dimethylamino )methyl)-2-furanyl)methyl)thio)ethyl)-4,6-din itro-N'-(3-pyridinylmethyl)-
  • MW: 486.544 | Formula: C22H26N6O5S
  • H donors: 2 H acceptors: 5 LogP: 4.19 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc(o1)CSCCNc1cc(NCc2cccnc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])C
  • InChi: 1S/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3
  • InChiKey: NMIVJPRSJCLQCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
  • 142744-23-8
  • 2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl-[2,4-dinitro-5-(3-pyridylmethylamino)phenyl]amine
  • BRN 5841153
  • N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-N'-(pyridin-3-ylmethyl)benzene-1,3-diamine
  • N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-N'-(3-pyridylmethyl)benzene-1,3-diamine
  • N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-4,6-dinitro-N'-(3-pyridylmethyl)benzene-1,3-diamine
  • N1-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-N3-(3-pyridylmethyl)benzene-1,3-diamine
  • N1-[2-[[5-(dimethylaminomethyl)-2-furyl]methylthio]ethyl]-4,6-dinitro-N3-(3-pyridylmethyl)benzene-1,3-diamine
  • N1-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-N3-(pyridin-3-ylmethyl)benzene-1,3-diamine
  • [5-[[2-[2,4-dinitro-5-(3-pyridylmethylamino)anilino]ethylthio]methyl]-2-furyl]methyl-dimethyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor M2 Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Mus musculus cholinergic receptor, muscarinic 1, CNS Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], 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
Echinococcus granulosus acetylcholinesterase 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
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
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A 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 carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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
Echinococcus granulosus acetylcholinesterase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 484 aa 24.4 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.005 0.1209 0.0571
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0097 0.3003 1
Entamoeba histolytica cysteine proteinase, putative 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Entamoeba histolytica cysteine proteinase, putative 0.005 0.1209 0.4025
Loa Loa (eye worm) thymidylate synthase 0.0033 0.0579 0.0227
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.036 0.0648
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.036 0.0648
Onchocerca volvulus 0.0097 0.3003 1
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Echinococcus granulosus cathepsin L cysteine protease 0.005 0.1209 0.2172
Trypanosoma cruzi cysteine proteinase, putative 0.005 0.1209 0.2757
Brugia malayi Carboxylesterase family protein 0.0028 0.036 0.036
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Loa Loa (eye worm) hypothetical protein 0.0164 0.5565 0.5399
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.005 0.1209 0.2172
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.036 0.0648
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Echinococcus granulosus cathepsin l1 0.0065 0.178 0.3198
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.005 0.1209 0.2757
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.005 0.1209 0.2172
Leishmania major cysteine peptidase A (CPA) 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.1209 0.321
Echinococcus multilocularis cysteine protease 0.0097 0.3003 0.5397
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0047 0.11 0.2318
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0033 0.0579 0.5
Onchocerca volvulus 0.0097 0.3003 1
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Plasmodium vivax vivapain-2 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0065 0.178 0.5371
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0097 0.3003 1
Brugia malayi Carboxylesterase family protein 0.0028 0.036 0.036
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5565 1
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Trypanosoma cruzi cysteine peptidase, putative 0.0097 0.3003 1
Toxoplasma gondii cathepsin CPL 0.0097 0.3003 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0097 0.3003 1
Loa Loa (eye worm) ctsf protein 0.0097 0.3003 0.2742
Trypanosoma cruzi cysteine protease, putative 0.005 0.1209 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Schistosoma mansoni cathepsin F (C01 family) 0.0065 0.178 0.3198
Brugia malayi Cathepsin L-like precursor 0.0065 0.178 0.178
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0033 0.0579 1
Brugia malayi Papain family cysteine protease containing protein 0.005 0.1209 0.1209
Onchocerca volvulus Cathepsin L homolog 0.0097 0.3003 1
Schistosoma mansoni gliotactin 0.0028 0.036 0.0648
Echinococcus multilocularis cathepsin L 0.005 0.1209 0.2172
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0065 0.178 0.5371
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.178 0.1472
Plasmodium vivax vivapain-1 0.005 0.1209 0.2757
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Brugia malayi Cathepsin L-like precursor 0.0065 0.178 0.178
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Echinococcus granulosus cathepsin l1 0.0097 0.3003 0.5397
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5565 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5565 1
Brugia malayi Carboxylesterase family protein 0.0028 0.036 0.036
Brugia malayi Carboxylesterase family protein 0.0164 0.5565 0.5565
Schistosoma mansoni cathepsin F (C01 family) 0.0097 0.3003 0.5397
Plasmodium vivax vivapain-2 0.0097 0.3003 1
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.036 0.0648
Entamoeba histolytica cysteine proteinase, putative 0.0097 0.3003 1
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Brugia malayi Papain family cysteine protease containing protein 0.005 0.1209 0.1209
Entamoeba histolytica cysteine proteinase, putative 0.005 0.1209 0.4025
Trypanosoma cruzi cysteine peptidase, putative 0.0097 0.3003 1
Plasmodium vivax unspecified product 0.005 0.1209 0.2757
Loa Loa (eye worm) hypothetical protein 0.0032 0.0526 0.0172
Entamoeba histolytica cysteine proteinase, putative 0.005 0.1209 0.4025
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.036 0.0648
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.036 0.0648
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0032 0.0526 0.0172
Entamoeba histolytica cysteine proteinase 1, putative 0.005 0.1209 0.4025
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Trypanosoma cruzi cysteine peptidase, putative 0.0097 0.3003 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.005 0.1209 0.2172
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5565 0.5399
Onchocerca volvulus 0.0097 0.3003 1
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0065 0.178 0.178
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.036 0.0648
Brugia malayi Papain family cysteine protease containing protein 0.0097 0.3003 0.3003
Brugia malayi Cathepsin L-like precursor 0.0097 0.3003 0.3003
Echinococcus granulosus cysteine protease 0.005 0.1209 0.2172
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Leishmania major cathepsin L-like protease 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.1209 0.321
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Echinococcus granulosus thymidylate synthase 0.0033 0.0579 0.1041
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0065 0.178 0.5061
Entamoeba histolytica cysteine proteinase, putative 0.0065 0.178 0.5926
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Onchocerca volvulus 0.0097 0.3003 1
Echinococcus multilocularis cysteine protease 0.0097 0.3003 0.5397
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Onchocerca volvulus Cathepsin L homolog 0.0097 0.3003 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0097 0.3003 0.2742
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.1209 0.0571
Onchocerca volvulus 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0047 0.11 0.2318
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Echinococcus multilocularis neuroligin 0.0028 0.036 0.0648
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5565 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Onchocerca volvulus 0.0065 0.178 0.5371
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.5565 1
Mycobacterium ulcerans thymidylate synthase 0.0033 0.0579 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Loa Loa (eye worm) cysteine protease 0.0097 0.3003 0.2742
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Onchocerca volvulus Cathepsin F homolog 0.0097 0.3003 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.036 0.0648
Echinococcus granulosus acetylcholinesterase 0.0164 0.5565 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0526 0.0172
Echinococcus granulosus neuroligin 0.0028 0.036 0.0648
Brugia malayi cathepsin L-like precursor 0.0065 0.178 0.178
Trypanosoma cruzi cruzipain precursor, putative 0.0097 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.3003 0.2742
Echinococcus multilocularis thymidylate synthase 0.0033 0.0579 0.1041
Schistosoma mansoni cathepsin s 0.0032 0.0526 0.0945
Trypanosoma cruzi cysteine peptidase, putative 0.005 0.1209 0.2757
Onchocerca volvulus 0.0097 0.3003 1
Entamoeba histolytica cysteine proteinase 2 0.005 0.1209 0.4025
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Entamoeba histolytica cysteine proteinase, putative 0.005 0.1209 0.4025
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Brugia malayi Cathepsin L-like precursor 0.0032 0.0526 0.0526
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.178 0.1472
Schistosoma mansoni acetylcholinesterase 0.0028 0.036 0.0648
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Loa Loa (eye worm) carboxylesterase 0.0164 0.5565 0.5399
Echinococcus multilocularis cathepsin L cysteine protease 0.0097 0.3003 0.5397
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0097 0.3003 0.5397
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5565 1
Schistosoma mansoni cathepsin F (C01 family) 0.0097 0.3003 0.5397
Trypanosoma cruzi cysteine peptidase, putative 0.0097 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0526 0.0172
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0097 0.3003 0.5397
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0033 0.0579 0.1041
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.036 0.0648
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0097 0.3003 0.5397
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Onchocerca volvulus 0.0097 0.3003 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.1209 0.0571
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.036 0.0648
Loa Loa (eye worm) hypothetical protein 0.0065 0.178 0.1472
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.5565 0.5399
Entamoeba histolytica cysteine protease, putative 0.0097 0.3003 1
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Plasmodium vivax vivapain-3 0.005 0.1209 0.2757
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0097 0.3003 1
Loa Loa (eye worm) fibroinase 0.0097 0.3003 0.2742
Brugia malayi hypothetical protein 0.0028 0.036 0.036
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0097 0.3003 0.2742
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Entamoeba histolytica cysteine protease, putative 0.005 0.1209 0.4025
Brugia malayi Carboxylesterase family protein 0.0028 0.036 0.036
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0097 0.3003 0.5397
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0097 0.3003 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1
Onchocerca volvulus 0.0033 0.0579 0.0828
Brugia malayi Carboxylesterase family protein 0.0164 0.5565 0.5565
Brugia malayi thymidylate synthase 0.0033 0.0579 0.0579
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0032 0.0526 0.0526
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0097 0.3003 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.036 0.0648
Echinococcus granulosus cathepsin L 0.005 0.1209 0.2172
Echinococcus granulosus cathepsin L cysteine proteinase 0.0097 0.3003 0.5397
Brugia malayi cathepsin F-like cysteine proteinase 0.0032 0.0526 0.0526
Trypanosoma cruzi cysteine proteinase, putative 0.005 0.1209 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.3003 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0097 0.3003 1

Activities

Activity type Activity value Assay description Source Reference
Approx. lethal dose (ADMET) > 150 Approximate lethal dose in mice. ChEMBL. 1507203
Approx. lethal dose (ADMET) > 150 Approximate lethal dose in mice. ChEMBL. 1507203
IC50 (binding) = 0.31 uM In vitro inhibition of human acetylcholinesterase. ChEMBL. 1507203
IC50 (binding) = 0.31 uM In vitro inhibition of human acetylcholinesterase. ChEMBL. 1507203
IC50 (binding) = 0.38 uM Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex ChEMBL. 1507203
IC50 (binding) = 0.38 uM Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex ChEMBL. 1507203
IC50 (binding) = 0.4 uM Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue ChEMBL. 1507203
IC50 (binding) = 0.4 uM Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue ChEMBL. 1507203
IC50 (binding) = 6.1 uM In vitro inhibition of human butryl cholinesterase. ChEMBL. 1507203
IC50 (binding) = 6.1 uM In vitro inhibition of human butryl cholinesterase. ChEMBL. 1507203
Ileal activity (functional) 0 uM Concentration of the compound required to potentiate the contraction of isolated rat ileum produced by 1 x 10 e -7 M Ach by 20 %; inactive ChEMBL. 1507203
Ratio (binding) = 1.1 Ratio of IC50 (muscarinic acetylcholine receptor M2) to IC50 (muscarinic acetylcholine receptor M1) ChEMBL. 1507203
Ratio (binding) = 19 Ratio of IC50(BChE-I) to IC50(AChE-I) ChEMBL. 1507203

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.