lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(CN(c2cncnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: PIIVPLCXXVONIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(Cc2ccccc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JMKFOXZIQJJWDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.38, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): O=c1cc(CN(Cc2ccccc2Cl)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WICBSCNJNQTKEX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: BEBSFKMNQJPMJC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccc(Cl)cc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: QAQBQANOVVCKFW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccccc2F)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RNBQLEGGGJNBRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: QLERJFUUECMDTN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 4.16, HBA 3, HBD 1, PSA 59.47, QED 0.69
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZRCQCBZVDATCLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 4.3, HBA 3, HBD 1, PSA 59.47, QED 0.66
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FVIPKDVNUOEKRA-ZWCUEREDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 595.64, ALogP 2.76, HBA 6, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FLINZDKAJGFTLP-JLRUASKGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 637.72, ALogP 3.8, HBA 6, HBD 4, PSA 136.71, QED 0.31
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FGXRYORWZGATHJ-JCTONOIOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human THP1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCCc2c1c1c(OC)cccc1n2CC[18F]
InChIKey: ZVDVQPLDTTXLKI-LSKWOKDISA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO receptor (unknown origin)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCOC(=O)CCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: CFRWLOIVHFXXIL-JXAWBTAJSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.46, ALogP 1.55, HBA 6, HBD 4, PSA 124.68, QED 0.43
Compound (SMILES): CCCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: NLOBUAIGXIPFAV-SSZFMOIBSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.42, ALogP 2.01, HBA 4, HBD 4, PSA 98.38, QED 0.63
Compound (SMILES): CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: MDENCTREVLUWAN-KAMYIIQDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.37, ALogP 1.23, HBA 4, HBD 4, PSA 98.38, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIKey: XTJCMZFNEXELMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.33, ALogP 1.7, HBA 6, HBD 1, PSA 78.03, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1F)C2=S
InChIKey: CSMLGOZZPAXDFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.33, ALogP 4.36, HBA 3, HBD 1, PSA 45.47, QED 0.6
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ITDKTVUYOKIPFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(I)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: BQFUDTDZMLXFSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.34, ALogP 4.06, HBA 3, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: AQRNXCAVWZCQSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.47, ALogP 3.47, HBA 4, HBD 1, PSA 54.7, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: QOAAVRROPVUPQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.52, ALogP 4.58, HBA 3, HBD 1, PSA 45.47, QED 0.65
Compound (SMILES): O=C(O)Cn1c2c(c3c(Cl)cc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: WYLOYCNGIGUHGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.33, ALogP 4.77, HBA 3, HBD 1, PSA 45.47, QED 0.62
Compound (SMILES): O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: QBQZUKSEKXJYCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.42, ALogP 3.74, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(c1ccccc1)C2=S
InChIKey: RCUTXPKCFFCLNK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.42, ALogP 3.46, HBA 3, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(CCc1ccccc1)C2=S
InChIKey: JJLUUGUBZKQIFM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.45, ALogP 3.78, HBA 3, HBD 1, PSA 45.47, QED 0.66
Compound (SMILES): O=C(O)Cn1c2c(c3cc(O)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: RNSVSCPFQBZAHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.44, ALogP 3.17, HBA 4, HBD 2, PSA 65.7, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: SPDAXODNFKUFLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.45, ALogP 3.16, HBA 4, HBD 2, PSA 82.77, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIKey: IONWMMRVQGKQRL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.21, ALogP 3.73, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: AZALVVLJPJSRFN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2N)cc(OC)c1OC
InChIKey: RZUZXKRDIPKRPF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.21, HBA 5, HBD 2, PSA 82.81, QED 0.63
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2F)cc(OC)c1OC
InChIKey: ATXLFMCOYDBQKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.4, ALogP 4.77, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: FZTFYRFVODKCGR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2NC(C)=O)cc(OC)c1OC
InChIKey: MPUIGRGISVRBNT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 4.59, HBA 5, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: BIYFVVFQLBECRQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.21, ALogP 3.64, HBA 6, HBD 1, PSA 99.93, QED 0.58
Compound (SMILES): CC(C)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MUPFBXXZGZFXEZ-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.55, ALogP 5.68, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): C1=C/CN(CC2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: OJPZPHHRLPRKHR-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.54, ALogP 5.44, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): CC(C)(C)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MQTLYTFYVXHFAN-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 6.07, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
InChIKey: VTEVEQHENPPCQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.41, ALogP 4.11, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=c1cc(CN(Cc2ccccn2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: IFSBGHCNMNCHCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.37, ALogP 3.2, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIKey: TWGUONSTRXYYMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: UGQHCRQPFHMSAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1cccnc1N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: GEUQNQVVZFSAOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.84, ALogP 5.5, HBA 3, HBD 1, PSA 48.99, QED 0.48
Compound (SMILES): CN(C)c1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIKey: GWPKTXHQSLPSBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.87, ALogP 4.65, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CN(C)c1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: QSENFNYYTINYEE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.87, ALogP 4.65, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccn4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: WWCJBYFAJDBICZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 3.55, HBA 4, HBD 1, PSA 72.36, QED 0.7
Compound (SMILES): Cn1cc(NC(=O)/C=N/O)c(=O)n1-c1ccccc1
InChIKey: VQSSYRKQPOUEJM-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.25, ALogP 0.57, HBA 6, HBD 2, PSA 88.62, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: MHYRKUJLYMYRNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 270.24, ALogP 1.88, HBA 5, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): Cn1c2ccccc2n2c(=S)[nH]nc12
InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 204.26, ALogP 1.88, HBA 4, HBD 1, PSA 38.02, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AZYFTAYNMPTQPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 477.5, ALogP 3.83, HBA 7, HBD 4, PSA 150.38, QED 0.31
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NCC(=O)COc2ccc3ccccc3c2)c1C(N)=O
InChIKey: VVJWNGOFTSLNRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 444.56, ALogP 4.96, HBA 5, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ncc(Cc2ccsc2)s1)Nc1ccccc1
InChIKey: ZSZPUMCIMLDZCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.45, ALogP 3.26, HBA 5, HBD 3, PSA 83.12, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: UCCUKBQMSKZUOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 359.18, ALogP 3.25, HBA 3, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(Cl)cc2C)cc1
InChIKey: FKTOTYGBJYUGIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.78, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc2c3oc(=O)cc(O)c3c(=O)n(C)c2c1
InChIKey: OGUDTVHIYRYVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 273.24, ALogP 1.36, HBA 6, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): C=CCn1c(N)c(C(=O)N/N=C/c2cccs2)sc1=S
InChIKey: NXFSUMDJUYNMAC-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.46, ALogP 2.87, HBA 7, HBD 2, PSA 72.41, QED 0.38
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1
InChIKey: FJGPPKWMLNVLAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.02, ALogP 5.76, HBA 6, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): O=c1c2c(-c3ccccc3)c3c(nc2nc2[nH]nc(S)n12)-c1ccccc1CC3
InChIKey: VCBSEOHFTXIIDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 3.69, HBA 6, HBD 2, PSA 75.94, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIKey: GRMCXRROEKNGND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.61, ALogP 4.8, HBA 9, HBD 2, PSA 107.37, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: STQJLCIXSTXFST-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.68, ALogP 6.66, HBA 6, HBD 2, PSA 102.68, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NCAWYFSYLMNGPT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RIZLSQIVYHEYRR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 561.68, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WMGJGWKGRCCRQX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 591.71, ALogP 6.7, HBA 6, HBD 2, PSA 102.68, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VOOYDDCVNCKBLQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 591.71, ALogP 6.7, HBA 6, HBD 2, PSA 102.68, QED 0.17
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cccnc2)c1F
InChIKey: FRMBYOWCMGOCQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.37, ALogP 2.76, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(N)nc2)c1F
InChIKey: CDDYERXWVMMNOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.38, ALogP 2.35, HBA 5, HBD 3, PSA 114.18, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
InChIKey: OJZKGEWGLIEDBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.28, ALogP 3.11, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1
InChIKey: FFZVYDXVTYFQQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.93, ALogP 4.71, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIKey: UUDBSVCJXTXMCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.93, ALogP 4.53, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: LKTUCRCSDXSENT-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: ZLXIUIBLWYKVOG-LUTIACGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 477.63, ALogP 4.05, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.63, ALogP 3.88, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1
InChIKey: IUPSVOSSHSTCNC-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.62, ALogP 3.28, HBA 7, HBD 5, PSA 110.27, QED 0.2
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.02, ALogP 4.1, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIKey: QFGOTCHUFZRMMD-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.57, ALogP 3.59, HBA 6, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1
InChIKey: IGZSZKKVFOSODP-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.56, ALogP 2.85, HBA 7, HBD 5, PSA 110.27, QED 0.24
Compound (SMILES): COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): C1=C/CN(Cc2ccccn2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: MFQNYMZZSRZQKB-DAFODLJHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.56, ALogP 5.62, HBA 6, HBD 1, PSA 63.17, QED 0.4
Compound (SMILES): COCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: IGRKSDPUORCBFN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.53, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.63
Compound (SMILES): OCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: HWIHAMKZTYYAKI-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.5, ALogP 4.02, HBA 6, HBD 2, PSA 70.51, QED 0.63
Compound (SMILES): O=C(N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
InChIKey: RJXSWQAGHJRLJJ-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 5.12, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): CC(C)NCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NSTKOFAZZWRLGR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.58, ALogP 4.55, HBA 6, HBD 2, PSA 79.38, QED 0.56
Compound (SMILES): COc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: BTJHWCJCRJUEGO-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.5, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1
InChIKey: VQNXOAVFMIVTAT-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.92, ALogP 5.31, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1
InChIKey: KPEWGEQNXTXESG-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.47, ALogP 5.56, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): COc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: KDMLFRHBNDIVSK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.83, ALogP 4.6, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21
InChIKey: FVSIJTPSJWTFGY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.85, ALogP 4.47, HBA 6, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: UBNCTIDXQDCEPI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: VCHFIBMKLXOVLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.61, ALogP 4.39, HBA 4, HBD 3, PSA 73.47, QED 0.56
Compound (SMILES): CN(C)CCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: MEYIYGKCAHZIAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 468.67, ALogP 5.17, HBA 4, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): CN(C)CCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: RQNJRVQQMBXVGJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 496.72, ALogP 5.95, HBA 4, HBD 3, PSA 73.47, QED 0.26
Compound (SMILES): CN(C)CCOCCOCCOCCOCCOCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: JLOQZFMMLGUNGI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 632.82, ALogP 3.69, HBA 9, HBD 3, PSA 119.62, QED 0.15
Compound (SMILES): CCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: MNTFKMPXPXGHPX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.61, ALogP 4.44, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: WWPKTSZSUTVGDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.61, ALogP 4.61, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SGICQOPXUHBZIZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.65, ALogP 6.82, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): O=c1ccoc2ccc(OCCc3ccccc3)cc12
InChIKey: OWKASAAWGOHLSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCCCc3ccccc3)cc12
InChIKey: QHRCIDQKDVDIES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 280.32, ALogP 3.8, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(Cl)c3)cc12
InChIKey: LZSGDYJGWAZCCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12
InChIKey: MJXARBMPJZTTEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(Br)c3)cc12
InChIKey: MXILSZWAJLSRLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Br)cc3)cc12
InChIKey: KQZUFMSIIAMVMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(F)c3)cc12
InChIKey: NAVJTJDFGNYCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(F)cc3)cc12
InChIKey: ZAEOWYZCSKLZMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 13590 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1cccc(COc2ccc3occc(=O)c3c2)c1
InChIKey: ABDIJUBDZNYCOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1ccc(COc2ccc3occc(=O)c3c2)cc1
InChIKey: COLKPNMAWBIMKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): N#Cc1cccc(COc2ccc3occc(=O)c3c2)c1
InChIKey: BMJHUNBHMOGRSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 277.28, ALogP 3.24, HBA 4, HBD 0, PSA 63.23, QED 0.74