lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: PVQYTVXYFKKNTQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: QQLUALUDFDCTAP-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CNPLKUGUUWSZIK-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.44, ALogP 5.35, HBA 4, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 < 56 nM (pChEMBL 7.251999855041504)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: AYXKDCNGRBXXLP-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.4, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIKey: RQGAXIDPYFPPMW-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.36, ALogP 4.62, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: FAEHBENUBLUAIB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 516.43, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIKey: NWOOORGYRVRDTD-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: PVQYTVXYFKKNTQ-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: QQLUALUDFDCTAP-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: ORPOKTQAISYRIO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 529.82, ALogP 5.57, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: QGIFMDZYUIQIRA-RYUDHWBXSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.28, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.71
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GFOFSWUKCXORBM-OUTSHDOLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 558.59, ALogP 3.17, HBA 6, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)c(Cl)c(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: RFEWOLIROHKSKX-IADCTJSHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 593.03, ALogP 3.82, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): C[C@@]1(c2cc(F)c(Cl)c(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: OPTPGWMNIOROHR-KYJUHHDHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 607.06, ALogP 4, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: YYIRLNHPNVBRKV-CDZUIXILSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 586.64, ALogP 3.73, HBA 6, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GWAJYOYPXYSDHT-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 571.63, ALogP 3.95, HBA 5, HBD 3, PSA 103.43, QED 0.44
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccccc12
InChIKey: JRPYXFDLOHIUSR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.71, ALogP 3.99, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Cl)cc12
InChIKey: PHERSJGVHFLHAP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.16, ALogP 4.64, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UGRPNQCFWPYERM-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.61, ALogP 4.75, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WGWOASUEIXPSEV-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.74, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FVBZRBVWVRMHGP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12
InChIKey: PIQQGEFPKANVCP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): N#Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: ZGYIJLHCURUFFT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.72, ALogP 3.86, HBA 4, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(-c3ccccc3)cc12
InChIKey: MBTUCZBOCGASRD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.81, ALogP 5.66, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(OC(F)(F)F)cc12
InChIKey: UWZJKUPJAFEETI-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.71, ALogP 4.89, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIKey: KKYRWGKJFKLPFO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.71, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WLGJZFIPBVNGFY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.73, ALogP 3.57, HBA 4, HBD 2, PSA 84.91, QED 0.53
Compound (SMILES): CNc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FROCFHXNNYAUCE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: UGUWHFKAOKWJIE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.77, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1cc(O)ccc12
InChIKey: XXHMHUZOEHCANX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(=O)[nH]c(-c3ccccc3Cl)nc12
InChIKey: VXUOYQBXMFJHDU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1cccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c12
InChIKey: SODRPCOKJCFNSF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIKey: GLWBITRHFXSHPS-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3457 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.77, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HRJMJHTUAWQALR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.19, ALogP 4.11, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HGIQFKFKNNUPOP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.25, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: PDRYKKBDIUESOF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cc(F)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: LVKVPSJZKQLBMV-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: ZZXFFCMCDXONOF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: URLSXEUWUQRQEM-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: WZTOVDHYAYCPOP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIKey: JBFFDNABQNAJAB-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.64, ALogP 4.76, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): NCc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: UUIYNZNVNQVZOT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.65, ALogP 4.21, HBA 4, HBD 2, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: HGARXRXLHSFNEX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529.82, ALogP 4.97, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(CNC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UJCZXEMKGRZREN-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.79, ALogP 4.59, HBA 5, HBD 3, PSA 82.95, QED 0.39
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIKey: DECHCVMZNFKMLE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.34, ALogP 4.51, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: XPRWPAHCXZUIPP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.23, ALogP 3.42, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
InChIKey: KZLQFLHBCDGIBH-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 334.17, ALogP 2.64, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.24, ALogP 2.18, HBA 5, HBD 1, PSA 65.37, QED 0.74
Compound (SMILES): CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIKey: SLRQWILFIQMPFZ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 391.27, ALogP 2.74, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: UQQRRLPBVIAHKF-QWRGUYRKSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.25, ALogP 2.32, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNXYPVWPNANYAO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.25, ALogP 3.32, HBA 4, HBD 1, PSA 62.13, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC(O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: HPHKSCVZUSQYGD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 350.17, ALogP 1.61, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Cl)cc43)c(=O)[nH]2)CC1
InChIKey: QOHJZKISICESGE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.79, ALogP 2.07, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1
InChIKey: NCUSDXPQLMTWTR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.24, ALogP 2.02, HBA 5, HBD 1, PSA 65.37, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(C5CC5)cc43)c(=O)[nH]2)CC1
InChIKey: HEOZBPOPPDUPGK-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 2.29, HBA 5, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIKey: MZXRFYLHTPTREK-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 1.62, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Amylin receptor AMY1, CALCR/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]amylin from human AMY1 receptor expressed in COS7 cells after 3 hrs
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]amylin from human AMY3 receptor expressed in COS7 cells after 3 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Adrenomedullin receptor AM1; CALCRL/RAMP2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60895
Assay: Displacement of [125I]adrenomedullin from human AM1 receptor expressed in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]adrenomedullin from human AM2 receptor expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZFUSMHKFXKIZTH-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.9, ALogP 6.39, HBA 3, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1
InChIKey: GOOVDGYHZXZDFB-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 599.88, ALogP 4.27, HBA 6, HBD 2, PSA 133.99, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: UIQHPJBLRPBJON-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccccc1C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: WKGAXYJCUWQUOB-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)cc1
InChIKey: YAPIRWIJBXRQKZ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1Cl
InChIKey: GMUWOYDXNLWCCN-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CUSLWNBCMONUNY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28