Target Validation Information
TTD ID T27602
Target Name Cationic trypsinogen (PRSS1)
Type of Target
Successful
Drug Potency against Target 1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione Drug Info IC50 = 200 nM [2]
1,3-Dibenzyl-[1,3]diazetidine-2,4-dione Drug Info IC50 = 39 nM [2]
1-(3-Amino-benzyl)-1H-indole-5-carboxamidine Drug Info Ki = 16800 nM [12]
1-(3-Nitro-benzyl)-1H-indole-5-carboxamidine Drug Info Ki = 7770 nM [12]
1-Benzyl-1H-indole-5-carboxamidine Drug Info Ki = 15400 nM [12]
2-(2-Hydroxy-phenyl)-1H-indole-5-carboxamidine Drug Info Ki = 8000 nM [3]
2-(2-Iodo-phenyl)-benzo[d][1,3]oxazin-4-one Drug Info IC50 = 15300 nM [14]
2-Propionyl-1H-indole-6-carboxamidine Drug Info Ki = 15300 nM [12]
4-(3,4-Diethoxy-benzylamino)-benzamidine Drug Info Ki = 2000 nM [8]
4-(4-Benzyloxy-3-methoxy-benzylamino)-benzamidine Drug Info Ki = 580 nM [8]
4-(5-Nitro-indol-1-ylmethyl)-benzamidine Drug Info Ki = 3440 nM [12]
4-Indol-1-ylmethyl-benzamidine Drug Info Ki = 4590 nM [12]
6-Styryl-naphthalene-2-carboxamidine Drug Info Ki = 346 nM [7]
8-Bromo-6-styryl-naphthalene-2-carboxamidine Drug Info Ki = 480 nM [7]
8-Furan-3-yl-6-styryl-naphthalene-2-carboxamidine Drug Info Ki = 96 nM [7]
BMY-44621 Drug Info IC50 = 7200 nM
CI-1031 Drug Info Ki = 280 nM [15]
CVS-2139 Drug Info Ki = 20.8 nM [4]
CVS-2359 Drug Info Ki = 12.4 nM [4]
GR-133686 Drug Info IC50 = 70 nM [16]
Grassystatin a Drug Info IC50 = 10000 nM [11]
INOGATRAN Drug Info Ki = 675 nM [17]
L-370,518 Drug Info Ki = 11000 nM
L-375378 Drug Info Ki = 1800 nM [5]
Macrocyclic tripeptide motif Drug Info Ki = 1 nM
MELAGATRAN Drug Info IC50 = 11.9 nM [10]
Piperidine-1-carboxamidine Drug Info Ki = 360 nM [1]
RWJ-50353 Drug Info Ki = 3.1 nM [9]
RWJ-56423 Drug Info Ki = 8.1 nM [6]
Tert-butyloxy carbonyl-D-Phe-pro-Arg-H Drug Info IC50 = 14 nM [13]
References
REF 1 GRID/CPCA: a new computational tool to design selective ligands. J Med Chem. 2000 Aug 10;43(16):3033-44.
REF 2 Inhibition of serine proteases: activity of 1,3-diazetidine-2,4-diones. Bioorg Med Chem Lett. 2001 Jul 9;11(13):1691-4.
REF 3 Development of serine protease inhibitors displaying a multicentered short (<2.3 A) hydrogen bond binding mode: inhibitors of urokinase-type plasmi... J Med Chem. 2001 Aug 16;44(17):2753-71.
REF 4 Non-covalent thrombin inhibitors featuring P(3)-heterocycles with P(1)-monocyclic arginine surrogates. Bioorg Med Chem Lett. 2002 Apr 22;12(8):1203-8.
REF 5 Small, low nanomolar, noncovalent thrombin inhibitors lacking a group to fill the 'distal binding pocket'. Bioorg Med Chem Lett. 2003 Jan 20;13(2):161-4.
REF 6 Inhibitors of serine proteases as potential therapeutic agents: the road from thrombin to tryptase to cathepsin G. J Med Chem. 2004 Feb 12;47(4):769-87.
REF 7 Naphthamidine urokinase plasminogen activator inhibitors with improved pharmacokinetic properties. Bioorg Med Chem Lett. 2005 Jan 3;15(1):93-8.
REF 8 Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett. 2005 Feb 1;15(3):817-22.
REF 9 In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications ... J Med Chem. 2005 Mar 24;48(6):1984-2008.
REF 10 Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety. Bioorg Med Chem Lett. 2006 May 15;16(10):2641-7.
REF 11 Grassystatins A-C from marine cyanobacteria, potent cathepsin E inhibitors that reduce antigen presentation. J Med Chem. 2009 Sep 24;52(18):5732-47.
REF 12 Aromatic amidines: comparison of their ability to block respiratory syncytial virus induced cell fusion and to inhibit plasmin, urokinase, thrombin... J Med Chem. 1983 Feb;26(2):294-8.
REF 13 Structure-activity study of tripeptide thrombin inhibitors using alpha-alkyl amino acids and other conformationally constrained amino acid substitu... J Med Chem. 1995 Oct 27;38(22):4446-53.
REF 14 2-amino-4H-3,1-benzoxazin-4-ones as inhibitors of C1r serine protease. J Med Chem. 1998 Mar 26;41(7):1060-7.
REF 15 Design, synthesis, and biological activity of novel purine and bicyclic pyrimidine factor Xa inhibitors. Bioorg Med Chem Lett. 1998 Aug 18;8(16):2235-40.
REF 16 5,5-trans lactone-containing inhibitors of serine proteases: identification of a novel, acylating thrombin inhibitor. Bioorg Med Chem Lett. 1998 Nov 3;8(21):2955-60.
REF 17 Novel acylguanidine containing thrombin inhibitors with reduced basicity at the P1 moiety. Bioorg Med Chem Lett. 1998 Dec 15;8(24):3603-8.

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