lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc2ccccc12)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GWISHPBAFMUVHK-BDCODIICSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.59, ALogP 6.68, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): C(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: DTSJBNQOGPSNTC-YZSQISJMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.55, ALogP 6.08, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: WXLTVTMEQSZESS-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.54, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(O)/C=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: OZBJHOWASPNNLC-NHFJDJAPSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.6, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): N#Cc1cccc(CO[C@@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: UTAKSYGAZXEURO-PLYLYKGUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): O=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: XGHGTLYDFMBIEO-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.52, ALogP 6.16, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GKPYSHUAQDVIOU-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.53, ALogP 5.44, HBA 5, HBD 1, PSA 84.71, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-AMVUTOCUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: PVIGSSNGUGUCED-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 457.64, ALogP 5.28, HBA 3, HBD 2, PSA 36.53, QED 0.49
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: VPTOALHAZGOOJF-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.34, ALogP 2.94, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: IUJUZLRUQQBJFI-IYWMVGAKSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 471.4, ALogP 3.84, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: CAVHAXDNOMXDSP-PLACYPQZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 476.46, ALogP 4.29, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: NIDCTTZRYAGKKP-PLACYPQZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.44, ALogP 4.04, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIKey: QDGUYKYFIDZWDA-CIAFKFPVSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.49, ALogP 3.19, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ASMQLNRUXGADMB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.4, ALogP 3.33, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(NC1CCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DMRPJGWRXYUUJI-RKSHBFDDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.35, ALogP 2.69, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LSSDEBPAOIZKEJ-XMTFNYHQSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 446.39, ALogP 3.32, HBA 3, HBD 3, PSA 84.22, QED 0.59
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FMEZYVUBTWMRLC-CIAFKFPVSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.47, ALogP 4.45, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RTGDIUDZQSEPOF-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.32, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HMMYQDOFWNFULP-YALNPMBYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 432.32, ALogP 2.21, HBA 3, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIKey: ULIOLVYOMKEONX-AALCSNISSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 530.46, ALogP 4.34, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HTSQLGFRNSAODL-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.36, ALogP 4.27, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FZTBSKQATJVTCR-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 418.34, ALogP 2.68, HBA 3, HBD 3, PSA 84.22, QED 0.49
Compound (SMILES): CCOCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JXVZBJWJUVBUSQ-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.37, ALogP 3.76, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): O=C(NCC1CCCN1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RHPAZATYVIIADQ-BMSWRWNDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.37, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XVBHHAONFFWGKQ-LXTVHRRPSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 443.26, ALogP 3.89, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YXDGKTXZXASORL-QKPAOTATSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.28, ALogP 3.3, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ACXYPIIBNLNNHK-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.34, ALogP 2.55, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): O=C(NCC1CCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IVRUXPYIWXKXHV-BMSWRWNDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(NCC1CCC(O)CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BEZYPTQJUJIMQB-YVYWJFGLSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.41, ALogP 3.88, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OZAUEVZGPQBNNT-XMTFNYHQSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 449.41, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VJQMMJXRAPFMBC-IJQZUKMQSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 502.5, ALogP 4.84, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): O=C(NC1CCCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YQPMWFLCMQLOSR-LHSROCTLSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.37, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FDGBDJZIWPHYHT-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 504.43, ALogP 3.86, HBA 4, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): CC(CO)NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: AXEVIDYKESCKDK-SMXSEESUSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.39, ALogP 2.3, HBA 4, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HCPWOAREJCGMRF-XMTFNYHQSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5584 nM (pChEMBL 5.25)
Descriptors: MW 473.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OXOADBFUKSTCLV-PLACYPQZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 472.43, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LFDCHSCDVBOXQV-YYIAUSFCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.32, ALogP 2.98, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): O=C(NCCCc1nc2ccccc2[nH]1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: QPIYUDNRDCSPEZ-RKGYPADOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.44, ALogP 4.84, HBA 3, HBD 3, PSA 86.88, QED 0.31
Compound (SMILES): CN1CCCC1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: AKPXDVNEQLBKQA-JAGQDSLRSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 472.43, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): O=C(NCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PGOJKWQICLFVNP-QKPAOTATSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 405.29, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NJFLNLFZDNOUJP-MTQWCTHYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 477.4, ALogP 3.34, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GDYBGEQFEHBRNZ-QKPAOTATSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.28, ALogP 2.86, HBA 3, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): O=C(NCCCn1cccn1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SYHXQBDETZDRTB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.38, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: LZDPCBXJHOQOBK-CIAFKFPVSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 480.41, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CCN(CC)CCN(CC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FBRIICROTZLDDF-DXBBTUNJSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 488.47, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SBQAVBVWFQFFLT-IYWMVGAKSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.38, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): COc1cc2oc(-c3cn4nc([C@H](C)F)sc4n3)cc2cc1Cl
InChIKey: UWGGAGCONWPWLH-ZETCQYMHSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.79, ALogP 4.9, HBA 6, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COc1ccc(Br)c2cc(-c3cn4nc(SC)sc4n3)oc12
InChIKey: MGPWBRQZLHZXTC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 49.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.29, ALogP 4.7, HBA 7, HBD 0, PSA 52.56, QED 0.47
Compound (SMILES): COc1cc(Br)cc2cc(-c3cn4nc(SC)sc4n3)oc12
InChIKey: IIXJDRILHGXWAB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.29, ALogP 4.7, HBA 7, HBD 0, PSA 52.56, QED 0.47
Compound (SMILES): CSc1nn2cc(-c3cc4c(Cl)cc(Cl)cc4o3)nc2s1
InChIKey: LERPUYRTEAHAKM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.26, ALogP 5.23, HBA 6, HBD 0, PSA 43.33, QED 0.46
Compound (SMILES): COc1cc(OCc2ccc(F)cc2)c2cc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: SJOMYQBIXLBYET-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.51, ALogP 5.65, HBA 8, HBD 0, PSA 61.79, QED 0.32
Compound (SMILES): COc1cc(OCc2ccc(F)cc2)c2cc(-c3cn4nc(Br)sc4n3)oc2c1
InChIKey: HEWDPXHAMBBOEQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 195.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 474.31, ALogP 5.69, HBA 7, HBD 0, PSA 61.79, QED 0.33
Compound (SMILES): COc1cc(OCc2ccc(F)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QEMKRWIEVOKBTR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 425.44, ALogP 4.94, HBA 8, HBD 0, PSA 71.02, QED 0.38
Compound (SMILES): COc1cc(OCc2ccc(F)cc2)c2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1
InChIKey: SNLNFHWLCPXTHU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 55.61 nM (pChEMBL 7.25)
Descriptors: MW 459.45, ALogP 6.04, HBA 7, HBD 0, PSA 61.79, QED 0.31
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AVWPQVHDNKHZTM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 528.59, ALogP 6.08, HBA 10, HBD 0, PSA 93.14, QED 0.22
Compound (SMILES): COc1cc(OCc2cccc(OCc3cccc(C(F)(F)F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QFIBUWWIRBCOEQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 599.56, ALogP 7.54, HBA 9, HBD 0, PSA 80.25, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HEQIPKFLBSZNBO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.57, ALogP 6.52, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NCLZZOQKTLBARS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 514.56, ALogP 5.77, HBA 10, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccnc(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HJXMAYUIDNXOBC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 549.01, ALogP 6.43, HBA 10, HBD 0, PSA 93.14, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(F)c(F)c3F)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DMEOJDHQDUJNCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 567.55, ALogP 6.8, HBA 9, HBD 0, PSA 80.25, QED 0.18
Compound (SMILES): CSc1nn2cc(-c3nc4c(OC[C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccc5)c5ccccc5)cccc4o3)nc2s1
InChIKey: PKJRXDCVDWEFEE-BKMJKUGQSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 624.75, ALogP 5.86, HBA 10, HBD 1, PSA 114.86, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: XBZLSNJIBMVOTL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 529.64, ALogP 7.09, HBA 9, HBD 0, PSA 71.02, QED 0.19
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc(F)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KKAVIDXQJWURRZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 531.57, ALogP 6.52, HBA 9, HBD 0, PSA 80.25, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1
InChIKey: HAUIYCJBLRAIGR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 547.58, ALogP 7.48, HBA 8, HBD 0, PSA 71.02, QED 0.19
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(C3)CC4(F)F)n2)cc1OC(F)F
InChIKey: GOZXTWBSCLKJCX-CFLSSUJWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 466.44, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1(F)F
InChIKey: UQZPOFKSWXHPNH-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.43, ALogP 2.79, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): CC1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1(F)F
InChIKey: XCVLSSSKXVRZPF-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.41, ALogP 1.58, HBA 8, HBD 1, PSA 93.29, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc(N3CCN4CCCC4C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: CPBQHKJJICMXSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.47, ALogP 2.85, HBA 8, HBD 1, PSA 83.64, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCOC3)n2)cc1OC(F)F
InChIKey: YTTYRTLULHUETA-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 405.41, ALogP 2.2, HBA 8, HBD 1, PSA 95.62, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(C3)CC4(F)F)n2)cn1
InChIKey: IFRHDAFAGNKFDX-TVJRNMROSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 401.42, ALogP 1.73, HBA 8, HBD 1, PSA 93.29, QED 0.83
Compound (SMILES): CC1(F)CCN(c2cc(C3CN(C4COC4)C3)cc(-c3cnc(N)c(OC(F)F)c3)n2)C1
InChIKey: SQACUESRWMFDDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.48, ALogP 3.06, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CC1(F)CCN(c2nc(-c3cnc(N)c(F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: PYFZRCPCUIVIOU-LOAJIVSNSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 388.42, ALogP 2.18, HBA 7, HBD 1, PSA 80.4, QED 0.86
Compound (SMILES): CC1N(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CCC1(F)F
InChIKey: XEQYNKWKQKATTA-OLPBLLBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 454.43, ALogP 2.93, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): C[C@H]1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C[C@H]1F
InChIKey: UMADEYAWCJYYKM-DOERSZECSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 371.42, ALogP 1.29, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): COCC1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(COC)C3)n2)C1
InChIKey: IEXYMFPXSXZJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.87 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.5, ALogP 2.85, HBA 9, HBD 1, PSA 98.86, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(N3CCC4CC3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: PYZKVZMEYJUFFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 454.43, ALogP 2.94, HBA 8, HBD 1, PSA 89.63, QED 0.69
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1
InChIKey: NMUFGVINDAIMKX-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-phox,p47phox and p67-phox assessed as inhibition of PMA-induced H2O2 production by amplex red dye based fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C#N)cc2)n1
InChIKey: OJOKOGJOQYGNRJ-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 4.81, HBA 4, HBD 1, PSA 61.6, QED 0.74
Compound (SMILES): Cc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIKey: HINNGMMCGIRPDK-MRXNPFEDSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 5, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Cc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccn1
InChIKey: FHSGJJZLTFFOQH-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 4.64, HBA 4, HBD 1, PSA 50.7, QED 0.76