lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C(Nc2cccc(OCCNc3ccnc(F)c3)c2)C(=O)N1
InChIKey: IWUZBOXHKMMRPD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 1.66, HBA 6, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: HOAUEHQFUFQGNJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCCN(c3ccnc(F)c3)C2)c1
InChIKey: AIFGLCSAVPEUSL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1
InChIKey: KUQPKFVKXRXCRU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.48, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 11927 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(Cl)c(F)c1)C(=O)c1cn(C)cn1
InChIKey: VLRZGIHSKGUGTB-FICVDOATSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2Cl)CC2CC2)c1
InChIKey: ZSSMTHIDAFTJDB-UPHUGPLXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.98, ALogP 2.54, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)c(Cl)c2)CC2CC2)c1
InChIKey: NASJQAXNIBNXGK-VPTLXERWSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.42, ALogP 3.19, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2cc(Cl)cc(Cl)c2)CC2CC2)c1
InChIKey: GCRKIDYTYKZSJG-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.42, ALogP 3.19, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)cc2)CC2CC2)c1
InChIKey: KEFWRHRQUDGNAC-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.98, ALogP 2.54, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GTCKEOBLPDFXJN-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.46, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: ZXTOPGBISMYGDQ-HGKCTWBKSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.39, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: FFFLDYLWTWFZBY-XEMDLRDOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.41, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: DJLVNAKYYJXROB-XEMDLRDOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.41, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)CC3CC3)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: PDYCVVOGWKQWSN-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.42, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): OCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccc(O)cc1
InChIKey: XRVDIPMLMCUKKO-QHCPKHFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.61, ALogP 4.95, HBA 4, HBD 4, PSA 72.72, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIKey: LTBSSBAVSXBADS-ABDCMALPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.65, ALogP 6.23, HBA 3, HBD 3, PSA 69.56, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1
InChIKey: MKOCYGRBOOMZRC-POURPWNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 666.2, ALogP 6.36, HBA 9, HBD 3, PSA 152.95, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
InChIKey: WSWLNCYNHPZNDC-POURPWNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(C)ccc2F)c1
InChIKey: CPUCIMPQRLOYAI-PQHLKRTFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 633.75, ALogP 6.14, HBA 8, HBD 3, PSA 143.72, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)ccc2F)c1
InChIKey: HFAMCQHCIOJEHJ-PQHLKRTFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c(F)cc1F
InChIKey: NCGLPEWWAUOCIF-GRKNLSHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 681.76, ALogP 6.37, HBA 9, HBD 3, PSA 152.95, QED 0.17
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: VIWQTROPFTYIQX-BVRKHOPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 663.77, ALogP 6.23, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: ZROIOCGFCIZWFP-WXKJZWBCSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 707.78, ALogP 5.54, HBA 10, HBD 4, PSA 190.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)c1ccccc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(F)c(OC)c1
InChIKey: IZSJEKWHRIABKB-LBNPDIFZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 606.68, ALogP 4.59, HBA 8, HBD 3, PSA 151.92, QED 0.25
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C
InChIKey: LCUIJLFLRNXHCD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 118.81, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
InChIKey: BHTMZVVHJAAYBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 588.73, ALogP 5.41, HBA 8, HBD 3, PSA 132.64, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: QHJUWQXHNUKLAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 590.75, ALogP 5.65, HBA 8, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: ZTNZCYHAMGCHNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 576.72, ALogP 5.27, HBA 8, HBD 3, PSA 132.64, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: UEBHRGVBTPKUQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 633.77, ALogP 5.22, HBA 9, HBD 4, PSA 161.74, QED 0.15
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N(C)Cc2ccccc2)ccc1OC(C)C
InChIKey: LQQXFGZYYQHUNT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.63, ALogP 5.81, HBA 6, HBD 2, PSA 89.71, QED 0.29
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2ccccc2)ccc1OC(C)C
InChIKey: ICHSQGVMXMADMI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.67, ALogP 6.52, HBA 6, HBD 2, PSA 89.71, QED 0.26
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: GSIPROWHYYPSSO-KAODMTDESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 703.86, ALogP 6.88, HBA 10, HBD 3, PSA 162.18, QED 0.14
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: AANRJYFZAKVMPG-XRKRLSELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 601.73, ALogP 5.69, HBA 8, HBD 3, PSA 143.72, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
InChIKey: LVKNSMJYNKDZKL-XRKRLSELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 667.74, ALogP 6.3, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: JAXUEOKMIODUOS-DLFZDVPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 661.78, ALogP 5.71, HBA 10, HBD 3, PSA 162.18, QED 0.19
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIKey: UKRTUGXKHNJCBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 541.65, ALogP 5.43, HBA 7, HBD 4, PSA 127.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: VHOFWOMEJCOQHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 578.7, ALogP 4.09, HBA 8, HBD 5, PSA 170.69, QED 0.17
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: SPHDBMSKHYVTNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 563.68, ALogP 4.12, HBA 8, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C
InChIKey: BWEOJIQOGIMVLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 557.65, ALogP 5.65, HBA 8, HBD 4, PSA 136.83, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIKey: PTSNBKYZXGMEJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.6, ALogP 5.18, HBA 7, HBD 4, PSA 118.73, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIKey: SJFLHRNGOLSFPU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.62, ALogP 5.05, HBA 7, HBD 4, PSA 124.52, QED 0.22
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(Cl)c2
InChIKey: KBMXMIHYKVQSHP-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc1c(Cl)c2
InChIKey: NHZAXNNFKILNCX-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: PRQVABJPYZFCOM-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc(Cl)c1c2
InChIKey: KXYKFCPLPVZYME-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cccc(Cl)c21
InChIKey: NSAHPDSQIRNDGO-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc(Cl)c21
InChIKey: NLUDZQOAPUIKSG-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1NC(C(=O)O)Cc2ccccc2OCCCCOc2ccc(Cl)c1c2
InChIKey: PDACXFQBPUKEST-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2cccc(Cl)c21
InChIKey: BAWJRRUGVCVUHL-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2cccc(Cl)c21
InChIKey: QJFRIWWRGGAVHB-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: CLQFGFMZICVAGP-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2ccc(Cl)c1c2
InChIKey: MVOPMYAHCQTVSN-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc1c2
InChIKey: QBYRJXAAARBVOB-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 2.66, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OCCCCO2
InChIKey: CTVYHQCWCNHILX-IBGZPJMESA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.42, ALogP 2.97, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OC/C=C/CO2
InChIKey: YTERIDFBKZENLC-PHXNAMCJSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.4, ALogP 2.75, HBA 4, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(F)c2
InChIKey: CLCYYBNLZMBPBL-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.36, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc1c(F)c2
InChIKey: DTOUJXKXZBWHJK-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.38, ALogP 2.8, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cccc(F)c21
InChIKey: ZTHWPJIQTINHPT-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.36, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc(F)c21
InChIKey: DJFMCLBEHCXHRR-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.38, ALogP 2.8, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: HJDCUVZLLHFFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 459.53, ALogP 3.2, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CC(C)CC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: XEYZWQDXEHTOKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.56, ALogP 3.23, HBA 8, HBD 0, PSA 107.28, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: URGKJLUZLWQADG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 531.56, ALogP 4.88, HBA 8, HBD 0, PSA 90.21, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIKey: JOYCVKLNKIMEJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 490.56, ALogP 3.68, HBA 9, HBD 1, PSA 119.31, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1
InChIKey: ROTBIIANJMNEBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.56, ALogP 3.59, HBA 9, HBD 0, PSA 116.51, QED 0.56
Compound (SMILES): N=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(OC(F)(F)F)cc1
InChIKey: YLIFVXFYMMMGEW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 352.4, ALogP 4.72, HBA 2, HBD 2, PSA 45.11, QED 0.61
Compound (SMILES): N=C(NCC12C3C4C5C3C1C5C42)c1ccc(OC(F)(F)F)cc1
InChIKey: HJSFKBJAYFLILZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.31, ALogP 2.87, HBA 2, HBD 2, PSA 45.11, QED 0.66
Compound (SMILES): N=C(NCc1cc(F)cc(F)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: UONIBGAVBOMNHM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 330.26, ALogP 3.98, HBA 2, HBD 2, PSA 45.11, QED 0.51
Compound (SMILES): N=C(NCc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: MVDKCNQAONAPHE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 330.26, ALogP 3.98, HBA 2, HBD 2, PSA 45.11, QED 0.51
Compound (SMILES): N=C(NCc1cccc(F)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: PGBRTUQTELHADA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 312.27, ALogP 3.84, HBA 2, HBD 2, PSA 45.11, QED 0.51
Compound (SMILES): N=C(NCc1ccc2c(c1)OCO2)c1ccc(OC(F)(F)F)cc1
InChIKey: JVISMSMAGMGDAA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.29, ALogP 3.43, HBA 4, HBD 2, PSA 63.57, QED 0.66
Compound (SMILES): COc1cccc(CNC(=N)c2ccc(OC(F)(F)F)cc2)c1OC
InChIKey: KGLJGMGSMWAYIA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.33, ALogP 3.72, HBA 4, HBD 2, PSA 63.57, QED 0.61
Compound (SMILES): COc1ccc(CNC(=N)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIKey: PVZIKGHYLWFPQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 354.33, ALogP 3.72, HBA 4, HBD 2, PSA 63.57, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CNC(=N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: GVMDPJAFOKKDJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.33, ALogP 3.72, HBA 4, HBD 2, PSA 63.57, QED 0.61
Compound (SMILES): COc1cc(CNC(=N)c2ccc(OC(F)(F)F)cc2)cc(OC)c1
InChIKey: AFZVRMYLDGAMAC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.33, ALogP 3.72, HBA 4, HBD 2, PSA 63.57, QED 0.61
Compound (SMILES): COc1cc(CNC(=N)c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIKey: QLBFKHJCFIXEML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 384.35, ALogP 3.73, HBA 5, HBD 2, PSA 72.8, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)NCC(C)(C)C)cc4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: DLEDMPXFMYUAGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.63, ALogP 4.46, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3F)nc3c2SCCC3)cc1
InChIKey: LZDLIXOETHNXOF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(F)c3)nc3c2SCCC3)cc1
InChIKey: GESZPCDZZMAXMK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(F)cc3)nc3c2SCCC3)cc1
InChIKey: MRXFOJGYISURGY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 4.69, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3c2SCCC3)cc1
InChIKey: KIQLVTLGIGUFTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.91, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: IEYULOACUYBNIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.48, ALogP 4.42, HBA 6, HBD 2, PSA 98.9, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: WQRHEWHHRCOKAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.5, ALogP 4.56, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): COc1cccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)c1
InChIKey: DOEAEBABEXYLMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.5, ALogP 4.56, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: PSVHWVKXYYVANO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.54, ALogP 4.62, HBA 6, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1
InChIKey: TZOVCNRMQCAGPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.51, ALogP 4.76, HBA 6, HBD 2, PSA 92.18, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cn1
InChIKey: LEMOEHOEJVTHCT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.48, ALogP 3.96, HBA 7, HBD 2, PSA 97.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cn1
InChIKey: IZADTQKIASBMJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.53, ALogP 4.01, HBA 7, HBD 2, PSA 91.24, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)c(F)c1F
InChIKey: VPEQLXGMFMCNLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.48, ALogP 4.84, HBA 6, HBD 2, PSA 84.34, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1Cl
InChIKey: GPGBPIKFQKOPQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.94, ALogP 5.21, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: KFKCPFHWMYZEKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.49, ALogP 3.24, HBA 7, HBD 2, PSA 118.48, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: XYRUHLPIRAQSQP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.54, ALogP 3.3, HBA 7, HBD 2, PSA 112.49, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1
InChIKey: SRAUUKNQSJCYOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.5, ALogP 3.44, HBA 7, HBD 2, PSA 126.32, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1
InChIKey: HNPBNUWUHPFWNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.48, ALogP 2.64, HBA 8, HBD 2, PSA 131.37, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1
InChIKey: BAEDPCUBGJLRCN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.52, ALogP 2.7, HBA 8, HBD 2, PSA 125.38, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)c(F)c1F
InChIKey: IMJZQJZJNXDLDV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.47, ALogP 3.52, HBA 7, HBD 2, PSA 118.48, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1Cl
InChIKey: BDIGEPQHQJELNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.94, ALogP 3.9, HBA 7, HBD 2, PSA 118.48, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: KWVNFINHBUVENO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.53, ALogP 4.39, HBA 6, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: FXWZTQOSDZFWIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.57, ALogP 4.9, HBA 6, HBD 2, PSA 109.25, QED 0.4
Compound (SMILES): COc1cccc2cc(-c3nc4c(c(Nc5ccc(CC(=O)O)cc5)n3)S(=O)(=O)CCC4)ccc12
InChIKey: IPPDAONGPZOYJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 2, PSA 118.48, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc4c(F)cccc4c3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: JNECORXCFSKZBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 477.52, ALogP 4.53, HBA 6, HBD 2, PSA 109.25, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4s3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: SMGWADZARUCRCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.56, ALogP 4.45, HBA 7, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4o3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: ZTVBTVFIACOTDI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.49, ALogP 3.98, HBA 7, HBD 2, PSA 122.39, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: ITFPSGJOURLCBU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.48, ALogP 3.38, HBA 7, HBD 2, PSA 118.48, QED 0.58