Target Validation Information
TTD ID T47094
Target Name Substance-P receptor (TACR1)
Type of Target
Successful
Drug Potency against Target Aprepitant Drug Info IC50 = 0.12 nM [17]
CS-003 Drug Info Ki = 2.3 nM [19]
DNK-333 Drug Info Ki = 4.8 nM [16]
TAK-637 Drug Info IC50 = 0.45 nM [18]
(D)-Phe-(D)-Phe-NH2 Drug Info Ki = 64 nM [10]
(D)-Phe-(L)-Phe-NH2 Drug Info Ki = 175 nM [10]
(L)-Phe-(D)-Phe-NH2 Drug Info Ki = 540 nM [10]
2-Phenyl-3-(1-phenyl-ethoxy)-piperidine Drug Info IC50 = 86 nM
3,6-Diphenyl-1-oxa-7-aza-spiro[4.5]decane Drug Info IC50 = 133 nM [1]
3-Benzyloxy-2-phenyl-piperidine Drug Info IC50 = 160 nM
4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one Drug Info Ki < 1000 nM [11]
7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (3,5-BIS-TRIFLUOROMETHYL-BENZYL)-METHYL-AMIDE (STRUCTURAL MIX) Drug Info IC50 = 0.34 nM [14]
7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(R)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX) Drug Info IC50 = 19 nM [14]
7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(S)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX) Drug Info IC50 = 44 nM [14]
Ac-Phe-Phe-NH2 Drug Info Ki = 18.5 nM [10]
Arg-Pro-Lys-Pro-Ala-Gln-Phe-Phe-Gly-Leu-Met-NH2 Drug Info IC50 = 0.7 nM [6]
Arg-Pro-Lys-Pro-Ala-Ser-Phe-Phe-Gly-Leu-Met-NH2 Drug Info IC50 = 21 nM [6]
Arg-Pro-Lys-Pro-Gln-Ser-Phe-Phe-Gly-Leu-Met-NH2 Drug Info IC50 = 4.1 nM [6]
CP-96345 Drug Info IC50 = 2 nM
ENDOMORPHIN 2 Drug Info Ki = 8.7 nM [10]
H-Ala-Pro-Phe-Phe-NH2 Drug Info Ki = 11.5 nM [10]
H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-OH Drug Info Ki = 1.6 nM [10]
H-Leu-Phe-NH2 Drug Info Ki = 10.2 nM [10]
H-Phe-NH2 Drug Info Ki = 5028 nM [10]
H-Phe-Phe-NH2 Drug Info Ki = 1.5 nM [10]
H-Pro-Phe-Phe-NH2 Drug Info Ki = 10.9 nM [10]
H-Tyr(OMe)-Phe(2-Me)-NH2 Drug Info Ki = 10000 nM [10]
H-Tyr-Ala-Phe-Phe-NH2 Drug Info Ki = 10.2 nM [10]
H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2 Drug Info Ki = 1.6 nM [7]
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-3,5-Bzl(CF3)2 Drug Info Ki = 33 nM [7]
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-Bzl Drug Info Ki = 14 nM [7]
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NMe-3,5-Bzl(CF3)2 Drug Info Ki = 6.1 nM [7]
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NMe-Bzl Drug Info Ki = 1.6 nM [7]
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-O-Bzl Drug Info Ki = 270 nM [7]
H-Tyr-Pro-Ala-Phe-NH2 Drug Info Ki = 9.4 nM [10]
H-Tyr-Pro-Phe-Ala-NH2 Drug Info Ki = 1460 nM [10]
H-Tyr-Pro-Phe-Phe-OH Drug Info Ki = 30.2 nM [10]
L-708568 Drug Info IC50 = 67 nM [12]
L-733060 Drug Info IC50 = 0.8 nM
L-736281 Drug Info IC50 = 1.3 nM [13]
MDL-28163 Drug Info IC50 = 5200 nM [3]
Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 Drug Info IC50 = 4.6 nM [6]
R-226161 Drug Info Ki = 310 nM [5]
Rolapitant Drug Info Ki = 6 nM [4]
SPANTIDE Drug Info IC50 = 500 nM [2]
Substance P Drug Info IC50 = 0.61 nM [15]
Tyr-D-Ala-Gly-Phe-Met-Pro-Leu-Trp-NH-Bzl Drug Info Ki = 700 nM [8]
[Sar9,Met(O2)11]-SP Drug Info Ki = 0.41 nM [9]
References
REF 1 Spirocyclic NK(1) antagonists II: [4.5]-spiroethers. Bioorg Med Chem Lett. 2002 Oct 7;12(19):2719-22.
REF 2 Synthesis and substance P antagonist activity of naphthimidazolium derivatives. J Med Chem. 1992 Apr 3;35(7):1273-9.
REF 3 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
REF 4 Cyclic urea derivatives as potent NK1 selective antagonists. Part II: Effects of fluoro and benzylic methyl substitutions. Bioorg Med Chem Lett. 2006 Feb 15;16(4):1065-9.
REF 5 Tricyclic isoxazolines: identification of R226161 as a potential new antidepressant that combines potent serotonin reuptake inhibition and alpha2-a... Bioorg Med Chem. 2007 Jun 1;15(11):3649-60.
REF 6 Conformational comparisons of a series of tachykinin peptide analogs. J Med Chem. 2007 Dec 27;50(26):6501-6.
REF 7 A structure-activity relationship study and combinatorial synthetic approach of C-terminal modified bifunctional peptides that are delta/mu opioid ... J Med Chem. 2008 Mar 13;51(5):1369-76.
REF 8 The importance of micelle-bound states for the bioactivities of bifunctional peptide derivatives for delta/mu opioid receptor agonists and neurokin... J Med Chem. 2008 Oct 23;51(20):6334-47.
REF 9 cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.
REF 10 Discovery of dipeptides with high affinity to the specific binding site for substance P1-7. J Med Chem. 2010 Mar 25;53(6):2383-9.
REF 11 Discovery of N-{1-[3-(3-oxo-2,3-dihydrobenzo[1,4]oxazin-4-yl)propyl]piperidin-4-yl}-2-phenylacetamide (Lu AE51090): an allosteric muscarinic M1 rec... J Med Chem. 2010 Sep 9;53(17):6386-97.
REF 12 N-acyl-L-tryptophan benzyl esters: potent substance P receptor antagonists. J Med Chem. 1993 Jul 9;36(14):2044-5.
REF 13 N-heteroaryl-2-phenyl-3-(benzyloxy)piperidines: a novel class of potent orally active human NK1 antagonists. J Med Chem. 1996 Jul 19;39(15):2907-14.
REF 14 Axially chiral N-benzyl-N,7-dimethyl-5-phenyl-1, 7-naphthyridine-6-carboxamide derivatives as tachykinin NK1 receptor antagonists: determination of... J Med Chem. 1998 Oct 22;41(22):4232-9.
REF 15 Synthesis and structure-activity relationships of CP-122,721, a second-generation NK-1 receptor antagonist. Bioorg Med Chem Lett. 1998 Feb 3;8(3):281-4.
REF 16 Dual neurokinin NK(1)/NK(2) antagonists: N-[(R,R)-(E)-1-arylmethyl-3-(2-oxo-azepan-3-yl)carbamoyl]allyl-N-methyl-3,5-bis(trifluoromethyl)benzamides and 3-[N'-3,5-bis(trifluoromethyl)benzoyl-N-arylmethyl-N'-methylhydrazino]-N-[(R)-2-oxo-azepan-3-yl]propionamides. Bioorg Med Chem Lett. 2001 Dec 3;11(23):3081-4.
REF 17 Brain penetration of aprepitant, a substance P receptor antagonist, in ferrets. Drug Metab Dispos. 2003 Jun;31(6):785-91.
REF 18 Medicinal chemistry of selective neurokinin-1 antagonists. Curr Top Med Chem. 2003;3(12):1423-35.
REF 19 Novel triple neurokinin receptor antagonist CS-003 strongly inhibits neurokinin related responses. Eur J Pharmacol. 2008 May 31;586(1-3):306-12.

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