lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIKey: SXYPETJOWBBGQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.42, ALogP 2.98, HBA 5, HBD 1, PSA 71.58, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIKey: JCEVTYZGXQGFEM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.58, QED 0.71
Compound (SMILES): COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PDTDVARFGYKUMS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.46, ALogP 2.85, HBA 6, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N
InChIKey: NXXHXFSKVSTXAG-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.42, ALogP 2.24, HBA 6, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: UFKUWNXTBACUNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 4.37, HBA 7, HBD 1, PSA 109.38, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: XQMBJSHBIFDOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.54, ALogP 4.99, HBA 7, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: FMNCAAZRBDHAIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: IJIXVMSMOISVCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 5.12, HBA 6, HBD 1, PSA 85.59, QED 0.4
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: MEFCHFPHRIKGHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 4.37, HBA 7, HBD 1, PSA 109.38, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: ZYENJEUYHCXCAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.54, ALogP 4.99, HBA 7, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1
InChIKey: XZIUCFXXNUZGBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.5, ALogP 4.89, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: JDQLFTVLSSJWLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.57, ALogP 5.38, HBA 7, HBD 1, PSA 109.38, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1
InChIKey: IEAHJDJYKPEQOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.54, ALogP 5.3, HBA 6, HBD 1, PSA 68.52, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: WFPDKQBSYNLXRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.6, ALogP 5.92, HBA 6, HBD 1, PSA 68.52, QED 0.33
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: RDYDUALVZPXTDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.55, ALogP 5.17, HBA 7, HBD 1, PSA 92.31, QED 0.36
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: KPFLQMJSJJMYDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.61, ALogP 5.79, HBA 7, HBD 1, PSA 92.31, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: ZXFLHWGRGDRNJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.5, ALogP 3.6, HBA 7, HBD 2, PSA 128.68, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: NIUZIUNNOKTQGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.56, ALogP 4.22, HBA 7, HBD 2, PSA 128.68, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1.Cl
InChIKey: BTUOOXPZOVNPMF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIKey: UFNDAMPQZLFUFY-NLFFAJNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.97, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c2CC(C)C3)cc1.Cl
InChIKey: NDXKJZRXESTNKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-gp overexpressed in human SKOV3/M6-6 isogenic cells after 48 hrs by sulforhodamine B assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 283.38, ALogP 3.3, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: RMCXSXUPSMUNGA-NHHGTILHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Br)c1
InChIKey: LIODVMHGQVYESL-NHHGTILHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.53
Compound (SMILES): Cl.O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XWCRBEYCIKMNSO-JIMVDJGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1.Cl
InChIKey: DWPNKFGOPCMQPA-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: YNKHKFRVSKZOFC-IQELHQNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: OUYHOJRQDCJGKJ-IQELHQNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 19.93 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: GVQOZXIRFMKSTJ-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MKBMLMVJNQPFKC-NCFDXLCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): Cl.O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEUBDVMAWKJQAB-QTJUMRCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1.Cl
InChIKey: BEMLTQBXQXGYNK-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.61, ALogP 1.78, HBA 6, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: USWPHVRQAASSRK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in human plasma by spectrofluorometry
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.48, ALogP 4.02, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: LVKQNSIMDFNLNA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in human plasma by spectrofluorometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: CNDQNTONAJHECD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in human plasma by spectrofluorometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: CWPRVVDOSCKMSI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins followed by 30 mins incubation in human plasma by spectrofluorometry
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
InChIKey: WAUMGXOXXFKMTR-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.4, ALogP 4.74, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1
InChIKey: OWAXXHRQPWGNTG-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells by densitometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.2, HBA 5, HBD 1, PSA 71.95, QED 0.7
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCc1ccccc1.Cl
InChIKey: KWMOLLVQGMXNTM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 247.3, ALogP 0.8, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1ccccc1)C2
InChIKey: ZHHLHBNBIKLLJG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha-2A adrenergic receptor by NIMH PDSP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1cccc(F)c1)C2
InChIKey: LPAMOYXJLQSGRI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET transporter by NIMH PDSP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cl.c1ccc(CN2C3CC4CC(C3)CC2C4)cc1
InChIKey: HXOMGUPFBWZKBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 muscarinic receptor by NIMH PDSP
Measurement: Ki = 4304 nM (pChEMBL 5.369999885559082)
Descriptors: MW 227.35, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.Fc1cccc(CN2C3CC4CC(C3)CC2C4)c1
InChIKey: ZILQWXOKQUVSTI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of alpha-1A adrenergic receptor by NIMH PDSP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.34, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: XQGKAKKXKDUYJS-NRFANRHFSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte Glutathione reductase
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 535.98, ALogP 5.14, HBA 8, HBD 2, PSA 146.1, QED 0.13
Compound (SMILES): CC[C@H](CO)NCc1ccc([N+](=O)[O-])cc1
InChIKey: ULCNJCXXUJYDEK-SNVBAGLBSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 224.26, ALogP 1.46, HBA 4, HBD 2, PSA 75.4, QED 0.57
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: NOJZBJAFCSWMKC-VIFPVBQESA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.24, ALogP 0.64, HBA 5, HBD 3, PSA 146.84, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: FXYZNCYWWDUYNO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 43220 nM (pChEMBL 4.360000133514404)
Descriptors: MW 443.52, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: HCYBRYXTKVUFGW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.52, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ABSPEMRTNYZFSL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 461.51, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GRPKKWXLEXGBOB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.97, ALogP 5.7, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ZVVISUNOBAGDQV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: GZMLBOHZIQRJIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.5, ALogP 5.26, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SKZDXGMLXRGGKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 17790 nM (pChEMBL 4.75)
Descriptors: MW 447.49, ALogP 5.4, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: BVQMEXXFCOKXLM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: RLLAFSQEXHJADT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: KIKVWWKTNCCDOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 511.52, ALogP 6.07, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: YCTDNHFBCABZPQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: JLDFZMSMBZVCGO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(Cl)cc2Cl)c1
InChIKey: VJMRBEHYCINNTC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(COc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: RPAYARIVNJYNQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: SXIFDEXFCZFTRN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 429.5, ALogP 5.26, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KOMQOQKOXNQJNJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)nc1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: VESPBVVTZDIXOH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 499.38, ALogP 5.97, HBA 5, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2cccc(Cl)c2Cl)c1
InChIKey: IRLWWQDJMPTPPU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccc(Cl)cc2Cl)c1
InChIKey: ZMNRUDCIWIFPNS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: KLSIUDYUPSNDMC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 498.39, ALogP 6.57, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: LXPIPPCFTAAUOA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.35, ALogP 5.93, HBA 3, HBD 1, PSA 63.24, QED 0.41
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: DNQJMGZWLHSLGF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 38810 nM (pChEMBL 4.409999847412109)
Descriptors: MW 478.4, ALogP 5.96, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: NOFMLOXJOVDRNZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: UOIVCSFHXNKXJG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.46, ALogP 6.74, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: ALGDADFQFCMFIE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 528.41, ALogP 6.58, HBA 5, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: SQEUGDJAGHDKKB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 557.84, ALogP 7.1, HBA 5, HBD 1, PSA 96.26, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: YGWSSKSSHJIHIE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 577.83, ALogP 7.13, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: CNLIMYZMAYAGAI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 634.38, ALogP 8.61, HBA 4, HBD 1, PSA 72.47, QED 0.22
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: YVZDMERNZGRSJX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 516.38, ALogP 6.71, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1
InChIKey: NTOKZWCGGSZEAX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC labeled Bak BH3 peptide from Mcl-1 after 2 mins by Fluorescence Polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.44, ALogP 6.97, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(Cl)c2)c1
InChIKey: UAYPWJGHCQAPDA-BEFAXECRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccccc2Cl)c1
InChIKey: JVSYUOBMDVYGPZ-BEFAXECRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-VBHUFULTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cc(F)cc(Cl)c2)c1
InChIKey: WCMZHGFWPJYQKM-KUHUBIRLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 442.91, ALogP 3.29, HBA 5, HBD 3, PSA 72.2, QED 0.52
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1
InChIKey: SGDIVHJKRFAKAS-KDOFPFPSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 426.46, ALogP 2.78, HBA 5, HBD 3, PSA 72.2, QED 0.42
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(Cl)cccc1Cl
InChIKey: STWHREOANIRLRZ-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 525.48, ALogP 5.92, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1
InChIKey: GATRKIHNNXZEBD-RUZDIDTESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.59, ALogP 4.61, HBA 5, HBD 1, PSA 71.69, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1F
InChIKey: DOINMYWEKZAPKB-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.58, ALogP 4.75, HBA 5, HBD 1, PSA 71.69, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1Cl
InChIKey: GMHOIIVIWBAYBP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.04, ALogP 5.26, HBA 5, HBD 1, PSA 71.69, QED 0.49
Compound (SMILES): N#Cc1ccccc1COc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N
InChIKey: NHXSULDTYDKXNA-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 481.6, ALogP 4.48, HBA 6, HBD 1, PSA 95.48, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1C(F)(F)F
InChIKey: VBZNTJZERXQKQT-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 524.59, ALogP 5.63, HBA 5, HBD 1, PSA 71.69, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3)cnc2N)cc1
InChIKey: XRNCYEAKFAKLOH-MUUNZHRXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 512.7, ALogP 5.91, HBA 5, HBD 1, PSA 71.69, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccc(Cl)cc1Cl
InChIKey: JMBWJOYTUHXLOP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 525.48, ALogP 5.92, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl
InChIKey: LDEBBWLEDFNOEV-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 509.03, ALogP 5.4, HBA 5, HBD 1, PSA 71.69, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl
InChIKey: MRXRQVJWPLAKHY-OAQYLSRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.02, ALogP 5.54, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIKey: WONIGLPPCGGIDN-LMNIDFBRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.04, ALogP 6.1, HBA 5, HBD 1, PSA 71.69, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIKey: LVGDISGNKYDSAM-LEQGEALCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.51, ALogP 6.48, HBA 5, HBD 1, PSA 71.69, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: GFGWSTWJMPPEJB-LMNIDFBRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.5, ALogP 6.62, HBA 5, HBD 1, PSA 71.69, QED 0.33
Compound (SMILES): CC(Oc1cccnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: IEKMAKBQCRKWLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.15, ALogP 4.25, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: URFUZAZEKBBCEY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.04, ALogP 5.01, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CC(Oc1cc(C#N)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VIGFRDNZWPHYHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.16, ALogP 4.12, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CC(Oc1cc(NC(=O)c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VMYRSZYEJHEZMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.27, ALogP 5.5, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): CC(Oc1cc(-c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: XVADSHHYRFVFSJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.25, ALogP 5.92, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: QKKQTHMHWWMDSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.5, ALogP 6.62, HBA 5, HBD 1, PSA 71.69, QED 0.35
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)NCCN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: DWRSFLPJFKITBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.43, ALogP 5.74, HBA 5, HBD 2, PSA 80.48, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KOOGZNWWYRPBFJ-XYPWUTKMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 517.43, ALogP 5.74, HBA 5, HBD 2, PSA 80.48, QED 0.42
Compound (SMILES): CC(Oc1cc(-n2cccn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: MKDWOPYFYVHZCU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 367.21, ALogP 4.44, HBA 5, HBD 1, PSA 65.96, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: WLWMSFIVIJARDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.24, ALogP 4.65, HBA 5, HBD 1, PSA 65.96, QED 0.67
Compound (SMILES): CC(Oc1cc(-c2nccs2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: GCKFRNJDXNHRHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.26, ALogP 5.37, HBA 5, HBD 1, PSA 61.03, QED 0.61
Compound (SMILES): CC(Oc1cc(-c2cnoc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: UCMZYCZLKJBNGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.2, ALogP 4.9, HBA 5, HBD 1, PSA 74.17, QED 0.66