lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: SAFSCKKDYNYXHK-QHCPKHFHSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 465.65, ALogP 1.88, HBA 5, HBD 6, PSA 132.29, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: KUSIVFVMUFMYRY-SANMLTNESA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.68, ALogP 2.99, HBA 5, HBD 6, PSA 132.29, QED 0.14
Compound (SMILES): CN1CCC(CNC(=N)N)(Nc2ccccc2)CC1
InChIKey: UJCCKPJIOHFNLU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.37, ALogP 1.05, HBA 3, HBD 4, PSA 77.17, QED 0.48
Compound (SMILES): N=C(N)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: GHAGJSJVPVJDNP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 337.47, ALogP 2.62, HBA 3, HBD 4, PSA 77.17, QED 0.48
Compound (SMILES): N=C(N)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: VADIXMBKNYJACB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 351.5, ALogP 2.66, HBA 3, HBD 4, PSA 77.17, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SVNJDXGZPPWKTK-KRWDZBQOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.51, ALogP 0.61, HBA 4, HBD 5, PSA 120.26, QED 0.25
Compound (SMILES): Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1
InChIKey: BYWJAVQGRJEEHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.44, ALogP 1.21, HBA 7, HBD 1, PSA 93.59, QED 0.76
Compound (SMILES): O=C1C[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: UXSMAPJCCXMMFB-CQSZACIVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): O=C1[C@@H](c2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: JHRCZSAGRUZCAI-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.37, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: BMKPNQVPLOCMLU-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human recombinant ERalpha by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.37, ALogP 3.68, HBA 4, HBD 3, PSA 81, QED 0.63
Compound (SMILES): O=C1[C@@H](Oc2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: NMQUVCHYVZHRSK-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.37, ALogP 3.63, HBA 4, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1[C@@H](c2ccc3ccccc3c2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: ZOQLGNTVHBSRPX-ZEQRLZLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.43, ALogP 5.12, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): O=C1N(c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)C1(c1ccccc1)c1ccccc1
InChIKey: SITHONSGWKZBPC-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.47, ALogP 5.17, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): COc1cc([C@@H]2C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(O)cc2)cc(OC)c1OC
InChIKey: AOQJCULCZPADGV-VXKWHMMOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.45, ALogP 4, HBA 6, HBD 2, PSA 88.46, QED 0.59
Compound (SMILES): COc1cc([C@H]2[C@H](c3ccc(O)cc3)C(=O)N2c2ccc(O)cc2)cc(OC)c1OC
InChIKey: QKLDKBVOBCLOPO-VXKWHMMOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.45, ALogP 4, HBA 6, HBD 2, PSA 88.46, QED 0.59
Compound (SMILES): COc1ccc([C@H]2[C@H](C(O)c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PAQOIRYSVUITCE-NHIDMIJISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.5, ALogP 3.86, HBA 7, HBD 2, PSA 97.69, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Competitive inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by Michaelis-Menten plot analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
InChIKey: OIWJNGHQRPXRQL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.4, ALogP 2.71, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cncnc3[nH]2)cc1OC
InChIKey: HMQXROGMLNLODZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nccnc3[nH]2)cc1OC
InChIKey: HOEMAHQNUDDBGC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1OC
InChIKey: JPROKJDNDHXYFM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.84, ALogP 3.36, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC
InChIKey: JUCGNKQFKNDLCH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.29, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
InChIKey: KOKPKDBIGIDNQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 374.42, ALogP 2.71, HBA 7, HBD 2, PSA 98.36, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)ccnc3[nH]2)cc1OC
InChIKey: KSAGWPLOVLFHSB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.42, ALogP 3.01, HBA 6, HBD 2, PSA 89.13, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
InChIKey: NGBAMKJRNWANOO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.4, ALogP 1.68, HBA 8, HBD 3, PSA 128.04, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3[nH]2)cc1OC
InChIKey: KPTGCRIQENCNRN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.38, ALogP 1.39, HBA 7, HBD 3, PSA 121.99, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC)nc(N)nc3[nH]2)cc1OC
InChIKey: GVBFLWDPVQORSJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.43, ALogP 1.69, HBA 9, HBD 3, PSA 137.27, QED 0.51
Compound (SMILES): CCOc1nc(N)nc2[nH]c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc12
InChIKey: UPEIOFNOJMJECD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 404.45, ALogP 2.08, HBA 9, HBD 3, PSA 137.27, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC(C)C)nc(N)nc3[nH]2)cc1OC
InChIKey: YFYBUEHTQTUMTB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.48, ALogP 2.47, HBA 9, HBD 3, PSA 137.27, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RFXMLOZSUZPOIH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.41, ALogP 1.27, HBA 9, HBD 4, PSA 154.06, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(SC)nc(N)nc3[nH]2)cc1OC
InChIKey: MMZQZPPWCZCFSR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
InChIKey: SHJDPACRLGMLMN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]c(=O)[nH]c3[nH]2)cc1OC
InChIKey: JYXYUNUYLFOUAX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 377.38, ALogP 0.69, HBA 7, HBD 4, PSA 141.96, QED 0.46
Compound (SMILES): Cc1ccc(OCCn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c(C)c1
InChIKey: GNBZGGYWSRGVBG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 26220 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.53, ALogP 3.56, HBA 5, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: KJCRNERJLJRQKA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 460.29, ALogP 6.16, HBA 5, HBD 1, PSA 81.16, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 9970 nM (pChEMBL 5)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)o1
InChIKey: SPJLRXDYJBLIMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.87, ALogP 5.94, HBA 4, HBD 1, PSA 76.38, QED 0.38
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIKey: KQGWVYRXAQEKEX-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 492.27, ALogP 3.48, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
InChIKey: QJAUMNBTIWTKAH-KGENOOAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.57, ALogP 3.29, HBA 8, HBD 1, PSA 90.12, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1
InChIKey: ABZIABJDEAKCRJ-CPNJWEJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 478.53, ALogP 2.26, HBA 8, HBD 1, PSA 107.19, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIKey: KFJXZIRPWBQFQA-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.72, ALogP 4.7, HBA 12, HBD 0, PSA 140.72, QED 0.12
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1
InChIKey: QQINXELBGIEVQM-WPWMEQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 614.68, ALogP 4.09, HBA 10, HBD 1, PSA 125.65, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)sc2c1
InChIKey: KPEDRFAFBYZHCM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 566.55, ALogP 5.89, HBA 9, HBD 2, PSA 96.87, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)sc2c1
InChIKey: NTBZIJKWYHVUKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 642.65, ALogP 7.49, HBA 9, HBD 2, PSA 96.87, QED 0.13
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)s2)c1
InChIKey: GLERSYALOFZOKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 41360 nM (pChEMBL 4.380000114440918)
Descriptors: MW 598.2, ALogP 7.39, HBA 9, HBD 2, PSA 96.87, QED 0.14
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(NC(=O)c5ccccc5C)cc4s3)s2)c1
InChIKey: CKFNWDOKOSWXGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 577.78, ALogP 7.04, HBA 9, HBD 2, PSA 96.87, QED 0.14
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N)cc4s3)s2)c1
InChIKey: VEYFCRPXPCFIFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.65, ALogP 5.06, HBA 9, HBD 2, PSA 93.79, QED 0.23
Compound (SMILES): O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: BADUPGAAEOGWIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 535.61, ALogP 6.73, HBA 7, HBD 1, PSA 92.51, QED 0.19
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIKey: VUMSCHMXOAEQDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 4.61, HBA 8, HBD 1, PSA 105.67, QED 0.23
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: ZPMIMZUNNFKUQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.53, ALogP 3.99, HBA 8, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O
InChIKey: CQWUAFIQKBZOAW-IDUWFGFVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.51, ALogP 5.56, HBA 5, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(-c4cnn(C)c4)nc3)c3cc(F)cc(F)c23)no1
InChIKey: IFTTZIYKSSSEPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 526.53, ALogP 3.47, HBA 9, HBD 1, PSA 124.91, QED 0.34
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccccc1F
InChIKey: ZPBONRSNFHOFIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.46
Compound (SMILES): Cc1ccccc1Cn1nc2c3ccccc3n(Cc3ccccc3)cc-2c1=O
InChIKey: UHXMMLUCQDVMRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.46, ALogP 4.71, HBA 4, HBD 0, PSA 39.82, QED 0.45
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccccn1
InChIKey: HKIOJYJKRFXZET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.79, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1cccnc1
InChIKey: GNXOWGBPXKFOSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.79, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccncc1
InChIKey: PPFGARWTFBIDEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.79, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccccc4F)cc-3c2=O)c(C)c1
InChIKey: JFGPISFFHGLPSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4cccc(F)c4)cc-3c2=O)c(C)c1
InChIKey: NZIQHJHPCLVQLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(F)cc4)cc-3c2=O)c(C)c1
InChIKey: IBLRWYQEZFHXMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccccn4)cc-3c2=O)c(C)c1
InChIKey: MQVWRHWLJNSJTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4cccnc4)cc-3c2=O)c(C)c1
InChIKey: ULZLJOSTWUMHJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccncc4)cc-3c2=O)c(C)c1
InChIKey: KCJQTECAZUAXFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc3c(=O)n(Cc4ccc(C)cc4C)nc-3c3ccccc32)cc1
InChIKey: JYUPVRQCXSIQFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.52, ALogP 5.02, HBA 5, HBD 0, PSA 49.05, QED 0.4
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(-c5cnn(C)c5)cc4F)cc-3c2=O)c(C)c1
InChIKey: FQLSWTOFBAHCKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 491.57, ALogP 5.56, HBA 6, HBD 0, PSA 57.64, QED 0.32
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(-n5cccn5)cc4)cc-3c2=O)c(C)c1
InChIKey: LGSSOQROMRKPOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.55, ALogP 5.2, HBA 6, HBD 0, PSA 57.64, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc4c(=O)[nH]nc-4c4ccccc43)c(F)c2)cn1
InChIKey: KKXPLGBFNYGNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.39, ALogP 3.42, HBA 5, HBD 1, PSA 68.5, QED 0.53
Compound (SMILES): O=c1[nH]nc2c3ccccc3n(Cc3ccc(-n4cccn4)cc3)cc1-2
InChIKey: CECWDKNNUMYQPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.37, ALogP 3.06, HBA 5, HBD 1, PSA 68.5, QED 0.55
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-n3cccn3)cc2)c2ccccc21
InChIKey: TUDHKZOKSDFIRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 303.32, ALogP 2.6, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): Cc1ccc(C)c(Cn2nc3c4ccccc4[nH]cc-3c2=O)c1
InChIKey: DWVVXZZKGYZFIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.37, ALogP 3.49, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): Cn1nc2c3ccccc3n(Cc3ccc(-n4cccn4)cc3)cc-2c1=O
InChIKey: DWJNUFYDSXVEAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 355.4, ALogP 3.07, HBA 6, HBD 0, PSA 57.64, QED 0.5
Compound (SMILES): O=c1c2cn(Cc3ccc(-n4cccn4)cc3)c3ccccc3c-2nn1Cc1ccccc1
InChIKey: KYIKABPVDUWJBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 4.59, HBA 6, HBD 0, PSA 57.64, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIKey: WPGIFTVVEKGIGJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.53, ALogP 5.86, HBA 6, HBD 0, PSA 79.93, QED 0.29
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIKey: SWBBNSPWRVCYAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.41, ALogP 6.52, HBA 4, HBD 0, PSA 55.02, QED 0.3
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1
InChIKey: WZMZHHPXANSLBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 544.5, ALogP 6.4, HBA 5, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIKey: KMTFPMRUPSWRTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.5, ALogP 6.03, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIKey: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.94, ALogP 6.34, HBA 5, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIKey: XQWURCYLMCTAFE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.49, ALogP 6.71, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIKey: STNGIHCHDLCYEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIKey: VOOZJAGZCXOELE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: ZXTOKWKHXXGVMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.98, ALogP 5.11, HBA 7, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: SALZQMSOIKCKNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.02, ALogP 5.55, HBA 6, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIKey: IWVRHURFJVBGSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
InChIKey: JDYKELQKNHNOIN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.99, ALogP 5.49, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(Cl)cccc2Cl)n1
InChIKey: LZUBEQUFSVAVEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.44, ALogP 6.14, HBA 5, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1
InChIKey: LYVSLMPYMYETMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.57, ALogP 5.78, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: MVEYCHUAHRZQOD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 481.02, ALogP 5.41, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXR-beta in human HeLa cells assessed as induction of ABCA1 by beta-galactosidase/luciferase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: VVFCOTSQNBOXPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.47, ALogP 0.65, HBA 8, HBD 0, PSA 68.3, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: XXLGFBATEKMROI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 0.65, HBA 9, HBD 0, PSA 77.53, QED 0.59
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: TUMJQIMKVJQZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.91, ALogP 1.3, HBA 8, HBD 0, PSA 68.3, QED 0.63
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: VYJLWTSKBVYVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.5, ALogP 1.04, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: ATMOXDFJUIWWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.52, ALogP 1.04, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: CIYYZIMGBLFERV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 430.94, ALogP 1.69, HBA 8, HBD 0, PSA 68.3, QED 0.56
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n(C)c1=O
InChIKey: UUZXMGXKPBNTBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.39, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n(C)c1=O
InChIKey: ZJMJCFGXMWADSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 465.39, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: XFSRNEHJWUOLTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.52, ALogP 1.43, HBA 8, HBD 0, PSA 68.3, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: YMJMBHOKHYLUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: JXBBTIRIOXBXLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.97, ALogP 2.08, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: NTIGOHIOIBVJJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.43, ALogP 0.88, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: NPMOVNCZMGTWMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.45, ALogP 1.27, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: PHWRDQGHKXBPLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.48, ALogP 1.66, HBA 7, HBD 0, PSA 65.06, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: ZWMTZLZDXWYVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1AR in rat hippocampus
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.05, ALogP 1.53, HBA 10, HBD 0, PSA 80.77, QED 0.44
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CLANWEBWPUWEFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.64, ALogP 4.65, HBA 4, HBD 0, PSA 71.52, QED 0.46
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SQJZVZYIMPRQHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FNAVMDBQISQDTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.62, ALogP 4.6, HBA 4, HBD 0, PSA 71.52, QED 0.5