lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: LZSXXSURRNAUSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.4, ALogP 4.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): OCc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: HWNJFZICDNZALT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.4, ALogP 3.75, HBA 3, HBD 2, PSA 44.62, QED 0.74
Compound (SMILES): COc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: DZURQODWAPWASI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.4, ALogP 4.27, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCS(=O)(=O)CC2)C1
InChIKey: IRLMWZLGLGZBTJ-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.56, ALogP 4.7, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2Cc3ccccc3C2)C1
InChIKey: GPJZELFFKDTKHW-RDGATRHJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 512.54, ALogP 6.29, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc3C2)C1
InChIKey: QOFTUMGVBJWMAB-NUJYYHISSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 187.07 nM (pChEMBL 6.730000019073486)
Descriptors: MW 526.57, ALogP 6.68, HBA 2, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c2ccccc21
InChIKey: RMCBIFCAUXHOHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.57, ALogP 4.07, HBA 4, HBD 2, PSA 104.97, QED 0.59
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCC3(CC2)CN(S(N)(=O)=O)c2ccccc23)cc1
InChIKey: RKSWGMMYQRETIN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.51, ALogP 2.48, HBA 4, HBD 2, PSA 112.81, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: ZPSKNORUWIIOKQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.97, ALogP 3.46, HBA 5, HBD 3, PSA 110.43, QED 0.52
Compound (SMILES): Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: RFYRPEFHYAKDDB-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.89, ALogP 5.05, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): Fc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: VEBCMBHWTJSLGC-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.44, ALogP 4.54, HBA 4, HBD 1, PSA 37.39, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: BWBSIQMCKKQPHN-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.47, ALogP 4.71, HBA 4, HBD 1, PSA 37.39, QED 0.72
Compound (SMILES): CC(C)c1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: IYMPLFJTPWXXDJ-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.53, ALogP 5.52, HBA 4, HBD 1, PSA 37.39, QED 0.6
Compound (SMILES): COc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: FGBQFJLSTBVWPE-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.47, ALogP 4.41, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1C(F)(F)F
InChIKey: RTCPIQVUPXWTSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.51, ALogP 4.71, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: QMQSFKXBMQSIFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.51, ALogP 4.71, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: YQWQPCDILQYXLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.51, ALogP 4.71, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(F)c1
InChIKey: DMRYSONGBKCOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.5, ALogP 3.83, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCC(O)C3)ccc21
InChIKey: LSEPNYIMWPZFLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.59, ALogP 2.5, HBA 7, HBD 4, PSA 122.53, QED 0.34
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIKey: QFPUYOAZKKYGQE-CHWSQXEVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.4, ALogP 2.56, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: ZVDNSERVQXIYPJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.55, ALogP 4.13, HBA 6, HBD 2, PSA 85.25, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(C)c(C)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: ITRSXXVLXWPSCR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.57, ALogP 4.44, HBA 6, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: KDRGWBDOBCLUSE-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat microsomal Delta-5-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 544.96, ALogP 5.49, HBA 6, HBD 2, PSA 85.25, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(F)c(C)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: HISJLSXOXJASNK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 474.54, ALogP 4.27, HBA 6, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]cn5)CC4)cccc3[nH]2)cc1
InChIKey: KANRBFACLYALQN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.56, ALogP 4.57, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): Cn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1
InChIKey: PECLKWGUHAWPOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.58, ALogP 4.58, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: IXLLRNNFUYEADZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: VPOAOMZJBPMBQS-VQTJNVASSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.51, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): CCc1cc(OC)c(OC)cc1CCc1cnc(N)nc1N
InChIKey: GLAOXCGINXQGJD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): CCc1cc(OC)c(OC)cc1Oc1cnc(N)nc1N
InChIKey: LPTNABSKOFMFNP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: QVZLKMLKJOKUHQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.35, ALogP 2.57, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CC(C)c1ccccc1Oc1cnc(N)nc1N
InChIKey: YILCHFFZMXESIM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.3, ALogP 2.56, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): COc1ccc(C(C)C)c(Oc2cnc(N)nc2N)c1
InChIKey: JIAVFCRYYYAQPY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1ccc(Oc2cnc(N)nc2N)c(C(C)C)c1
InChIKey: HIKYTWIVLKHYIM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1Br
InChIKey: UXZIOQCGIFBABV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: XOPOEBVTQYAOSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.23, ALogP 1.76, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): Nc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: AKLBSCADPIQMBC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.38, ALogP 3.84, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): CN(C)c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: AHIHRCLJRIXGEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.44, ALogP 4.32, HBA 3, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccsc3)=N2)cc1
InChIKey: HQNKQGJTPYZHJC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.4, ALogP 4.32, HBA 3, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccs3)=N2)cc1
InChIKey: ZPZXOKLXALTLTB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 340.4, ALogP 4.32, HBA 3, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccccn3)=N2)cc1
InChIKey: LBTFHMGRZDHVBT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.36, ALogP 3.65, HBA 3, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1
InChIKey: YYRQKVPZQIKPRY-KYPFDINASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.54, ALogP 6.81, HBA 2, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOc3ccccc32)C1
InChIKey: XPNTZDKIYNVUSU-NSULSOORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 528.54, ALogP 6.65, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 238.78 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GWYSPLBUEQXDCT-LIIWEDMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): C=CCN1C[C@@H]2[C@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: OFZJESTZGFUIDV-TUACAJSNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.54, ALogP 3.99, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccccc3Cl)CC2)c2ccccc21
InChIKey: ZPLTVYFBDUNOPL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.92, ALogP 2.93, HBA 3, HBD 2, PSA 95.74, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: QPRZIOLHQZYFHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.38, ALogP 4.34, HBA 3, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: AFPGELQHFFQQQT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.6, ALogP 4.37, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccnc(-c4ccccc4)n3)CC2)c2ccccc21
InChIKey: PTJRIGCPCSVSQH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CN(C)c1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIKey: IWVCRBNZZHWEBR-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.52, ALogP 4.46, HBA 5, HBD 1, PSA 40.63, QED 0.67
Compound (SMILES): c1ccc(-c2ccc(Nc3ccc(CN4CCO[C@@H](c5ccccc5)C4)cn3)cc2)cc1
InChIKey: XDIHBXHIHGKJEY-HHHXNRCGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.54, ALogP 6.07, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1Cl
InChIKey: TVUMZAYTKKSFRM-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.34, ALogP 5.71, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c(Cl)c1
InChIKey: UEQFDKPJVORYNS-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.34, ALogP 5.71, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: MYLFFZKGICCWIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.55, ALogP 3.48, HBA 5, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: ZNEZHJZADNKLJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.6, ALogP 3.09, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: IFCARSQCGCULTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.58, ALogP 3.75, HBA 4, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): Nc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: GLGLZWBBACKFGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.53, ALogP 3.27, HBA 4, HBD 3, PSA 70.39, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: LKHLISSSJLKIRH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.39, ALogP 3.92, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNS(C)(=O)=O)c2=O)cc1
InChIKey: JSOGDVANKKEGRE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 549.44, ALogP 3.33, HBA 9, HBD 2, PSA 128.1, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)ccn4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: HUYPGJIKHOQUMM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 511.5, ALogP 4.23, HBA 7, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2)c1
InChIKey: PESKYAXDUKYINS-ZFULPTHRSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c[nH]1
InChIKey: YZHWAWRQSQQTQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.58, ALogP 4.88, HBA 4, HBD 2, PSA 63.84, QED 0.49
Compound (SMILES): Cc1ncoc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: CRGWNCVWUAJNON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.57, ALogP 5.15, HBA 5, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIKey: ZDEXJNDRVBEXFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.6, ALogP 5.45, HBA 5, HBD 1, PSA 61.19, QED 0.45
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LRIXMTVCKAOMMS-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.84, ALogP 3.42, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZCPAKJKFPGVKMN-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 388.47, ALogP 2.13, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ncccc2c1
InChIKey: AQBINFRWIVSTNH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  740 nM (pChEMBL 6.13100004196167)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1=CCc2ccccc2C1
InChIKey: HYEQNCDCGUCNIZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1I
InChIKey: DUWZFANLTWXYCX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1-c1ccc(F)cc1
InChIKey: WRLPRSJDJPPCQU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1C#N
InChIKey: CAEAPEFQIXQAMJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C
InChIKey: IBCZHROKDLOJJF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.35, ALogP 2.87, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): CCc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: GNXVOAVSOLSRGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 24.71 nM (pChEMBL 7.610000133514404)
Descriptors: MW 302.38, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)C
InChIKey: SXAAXDVCLIWUTC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.41, ALogP 3.69, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccnc3)=N2)cc1
InChIKey: NUNCENCVRTZADK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 335.36, ALogP 3.65, HBA 3, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccncc3)=N2)cc1
InChIKey: BUEYRPFHPSSVCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.36, ALogP 3.65, HBA 3, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cncnc3)=N2)cc1
InChIKey: HUJADIMPVBPBRU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ncccn3)=N2)cc1
InChIKey: YPIYQXVZTNAINT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): CCCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GAWLGGFBSVEUMN-FRYXHQTHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.57, ALogP 6.33, HBA 3, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C2CC2)C1
InChIKey: UREWEIQWMRXCFY-BSYXDCGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 7.798 nM (pChEMBL 8.109999656677246)
Descriptors: MW 520.56, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2O)C1
InChIKey: LMJUMWUXZFVMGC-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 496.49, ALogP 4.27, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 51.05 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: OFZJESTZGFUIDV-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.54, ALogP 3.99, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): C=CCN1C[C@H]2[C@H](Oc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: OFZJESTZGFUIDV-FGCOXFRFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.54, ALogP 3.99, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): C=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: DMIJLPDYIZRQGT-SUVUEDDMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.53, ALogP 4.61, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): C=CCN1C[C@H]2/C(=C\c3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: DMIJLPDYIZRQGT-WLDWABQHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.53, ALogP 4.61, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cccc(-c4ccncc4)c3)CC2)c2ccccc21
InChIKey: BBAUNXQABIGIPM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nccc(-c4ccccc4)n3)CC2)c2ccccc21
InChIKey: IYUNJVYGIFVJIK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: HXFXDYHBJKXSJH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 461.59, ALogP 4.7, HBA 3, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)c2ccccc21
InChIKey: VZSBKOYYIOBSBY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.59, ALogP 4.7, HBA 3, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: DGRHYHQFIWGGSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.56, ALogP 3.65, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CVKBXORXPUPUHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.51, ALogP 4.59, HBA 4, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: XETAJRIWKUYYBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.56, ALogP 4.09, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Oc2ccccc2)c1
InChIKey: HICIQQCYTDKJQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.61, ALogP 5.48, HBA 4, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccccc3)c2=O)cc1
InChIKey: FNMVURAZAGPKOI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 575.46, ALogP 5.21, HBA 8, HBD 2, PSA 111.03, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccsc3)c2=O)cc1
InChIKey: HDMMPHYKRJFCHA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 581.49, ALogP 5.27, HBA 9, HBD 2, PSA 111.03, QED 0.24
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIKey: VJPITLUFYXRZSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.62, ALogP 5.71, HBA 5, HBD 1, PSA 61.19, QED 0.42
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)o1
InChIKey: LQRMQFOHQSAEJO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.62, ALogP 5.71, HBA 5, HBD 1, PSA 61.19, QED 0.42
Compound (SMILES): Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIKey: XELLOVVHUOWNOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.66, ALogP 5.92, HBA 5, HBD 1, PSA 48.05, QED 0.41
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIKey: IUORVMGQLLUQHC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.69, ALogP 6.18, HBA 5, HBD 1, PSA 48.05, QED 0.38
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: FPFNQOKNVBGPTM-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.28, ALogP 4.07, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: JLCBKZPEUMOYQE-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.87, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: BAYWCFNEQZVNCY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.31, ALogP 4.46, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: XUPXFYHPDJNHNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 547.38, ALogP 5.64, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1
InChIKey: RNRZZDOZBGNGSH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1
InChIKey: IISXBFMJBUQZEA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.92, ALogP 3.36, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccccc1
InChIKey: HWWMBMTVBODZCC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 4.23, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1F
InChIKey: VOSYPTXKTNWRPD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 292.31, ALogP 2.7, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Cl
InChIKey: HGARQXXUVFFGNI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.77, ALogP 3.22, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1Br
InChIKey: BXDKERQVHSVAEI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: SWTDXRPWKGXCPJ-YBEGLDIGSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49