lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccccc1
InChIKey: JSQWVWNJWKGVBK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)cc1
InChIKey: OLYDACSQBIJZBV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 276.3, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)c(Cl)c1
InChIKey: DBKKKHNNWFFEHV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(O)c1
InChIKey: HQWDVOAKKNEBBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): NC1(Cc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YMCDTLKIUYZDTC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZIJXGYJGMQFIDA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: NUXMDKWZVUQHTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.48, ALogP 3.6, HBA 4, HBD 2, PSA 81.33, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: DVLROUSUWPDMRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki > 13310 nM (pChEMBL 4.875999927520752)
Descriptors: MW 383.88, ALogP 3.25, HBA 6, HBD 0, PSA 46.42, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: JYIDRIYYIATMLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.41, ALogP 2.5, HBA 7, HBD 0, PSA 80.33, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: CPFQNXKICZNUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki > 13310 nM (pChEMBL 4.875999927520752)
Descriptors: MW 376.46, ALogP 2.55, HBA 6, HBD 1, PSA 66.29, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1CN1CCN(c2ccccc2)CC1
InChIKey: TXCIWHWIDCDHAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 306.41, ALogP 2.96, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KPTAMQXXLRVOOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki > 13310 nM (pChEMBL 4.875999927520752)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(F)c1
InChIKey: DUHKHQKTAJUAJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3Br)nc2-c2ccccc2N1
InChIKey: SPGJVHVPLQMJKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 381.23, ALogP 4.14, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3O)nc2-c2ccccc2N1
InChIKey: GUFPGPJITLCTNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O
InChIKey: SRLAWDYDLHMAMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2ccccc2N1
InChIKey: NKTDDFFCFNHRMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.78, ALogP 3.74, HBA 5, HBD 3, PSA 87.14, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIKey: CDACNIVVKYXGBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.36, ALogP 3.4, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): CCOC[C@H]1[C@@H]2CN(C)C[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: UVFXBMLDXDSRJM-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.23, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): FC(F)(F)COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-OUJBWJOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): FC(F)(F)COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-BREBYQMCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIKey: WDUYVYDMLQGDDV-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.55, ALogP 2.93, HBA 6, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): CCCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1.Cl
InChIKey: ROSFSJGRKMHIMF-NTISSMGPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.43, ALogP 1.28, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIKey: FDOJSPRQHBBJDF-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.49, ALogP 2.15, HBA 6, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1.Cl
InChIKey: JBPXMMDTAACGNV-ZOWNYOTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.38, ALogP 0.5, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PIDRUOIFUWWELC-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.43, ALogP 1.62, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PVUKIWWUYDHAIR-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.46, ALogP 2.01, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: YLAXPWRNQYTPGA-GPPWNDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.46, ALogP 2.01, HBA 3, HBD 3, PSA 99.28, QED 0.52
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)cc1
InChIKey: VJDMLXSHAXSTDZ-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 356.47, ALogP 2.16, HBA 3, HBD 3, PSA 99.28, QED 0.54
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1
InChIKey: QBOYOHJVHKEZHH-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.5, ALogP 2.55, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(OC(F)(F)F)ccc1F
InChIKey: WBWDIPZRNFZMQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(Cl)cc(OC(F)(F)F)c1
InChIKey: VOMNQGABWLLXIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: DPLQTLHJBLSJJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.37, ALogP 5.14, HBA 4, HBD 3, PSA 96.21, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(SC(F)(F)F)c1
InChIKey: FOEHPRUQMPZGMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.42, ALogP 5.51, HBA 4, HBD 3, PSA 86.98, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2cccc(O)c2)cc1Cn1cncn1
InChIKey: XJYQMNXOOVUVFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 276.3, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2ccc(O)c(Cl)c2)cc1Cn1cncn1
InChIKey: RVKZAFXGXHBGPM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIKey: WCLSWINUURWEQQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(F)cc2)c1
InChIKey: BWJDKVHWCIEYMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 278.29, ALogP 3, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2cc(C#N)cc(Cn3cncn3)c2)cc1
InChIKey: FQURLYAZXGXJHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 285.31, ALogP 2.74, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): NC1(Cc2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: NPMQTPSQAAWEQK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.4, ALogP 3.4, HBA 5, HBD 2, PSA 80.06, QED 0.71
Compound (SMILES): NC1(Cc2cccc(OC(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: FWXXBSHAGPYOEO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.4, ALogP 3.4, HBA 5, HBD 2, PSA 80.06, QED 0.71
Compound (SMILES): NC1(Cc2ccccc2OC(F)(F)F)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UACJOVFOPOTOIP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.4, ALogP 3.4, HBA 5, HBD 2, PSA 80.06, QED 0.71
Compound (SMILES): COc1cccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: NPQRUGZRQJZUML-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.43, ALogP 2.51, HBA 5, HBD 2, PSA 80.06, QED 0.76
Compound (SMILES): COc1ccccc1CC1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: MCIJUINXWSCPSG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 2.51, HBA 5, HBD 2, PSA 80.06, QED 0.76
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)cc1
InChIKey: PDQJTFSILDLUFS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 5.37, HBA 3, HBD 1, PSA 72.6, QED 0.55
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(-c3cc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIKey: IPGRSHQETCLGQF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 3.83, HBA 3, HBD 3, PSA 111.2, QED 0.5
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: YOZWWKHGXNKWEH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.4, ALogP 4.78, HBA 3, HBD 3, PSA 98.68, QED 0.36
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1
InChIKey: WWRNHYJLVIXUEJ-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.32, ALogP 3.01, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(O)cc3)nc1-2
InChIKey: IRDQZYNDOWVJIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1
InChIKey: SKCATAJFICHYLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.39, ALogP 3.4, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1
InChIKey: YOYKFXWWRVKLLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.42, ALogP 3.79, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cccc(O)c3)nc1-2
InChIKey: RCMAMGZVMIYCFL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(O)c3)nc1-2
InChIKey: YTJXTZVLUBWOAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.39, ALogP 3.1, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIKey: YMQUDJCSTPMZTF-HEHGZKQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIKey: AVDNQARKBDHXAZ-UBNPUMAJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCC2)cc1Cl
InChIKey: YMQUDJCSTPMZTF-IOASZLSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-GRDNDAEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIKey: ADMHGYYUSPFHOT-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.56, ALogP 2.99, HBA 6, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): O=C(COc1ccc2c(c1)CN1C(=O)N(c3ccccc3)C(=O)[C@@H]1C2)NO
InChIKey: ZLHJVIWDFCGOKX-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.36, ALogP 1.46, HBA 5, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): O=C(COc1ccc2c(c1)CN1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]1C2)NO
InChIKey: DLLXCYBARVIMMA-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.46, ALogP 3.13, HBA 5, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1
InChIKey: IPOOERIYKRHPLO-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.5, ALogP 2.55, HBA 3, HBD 3, PSA 99.28, QED 0.51
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)cc1
InChIKey: UFTGGUPJZUIKTJ-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 384.52, ALogP 2.94, HBA 3, HBD 3, PSA 99.28, QED 0.5
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIKey: UHBNIMQYRJJYJV-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.48, ALogP 2.21, HBA 3, HBD 3, PSA 99.28, QED 0.51
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: URULLPXKNSELPS-SRSVFUAYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.39, ALogP -0.07, HBA 4, HBD 4, PSA 125.3, QED 0.45
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: FBTIFZONCKFOAV-BQFBZIMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.42, ALogP 0.32, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: UNNUWHXBIJOHMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.47, ALogP 5.2, HBA 3, HBD 3, PSA 86.98, QED 0.44
Compound (SMILES): CCC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: AIKJXDYVHVJKIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.49, ALogP 5.59, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(-n2cccc2)c1
InChIKey: AEXBTHAGIOLXFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.43, ALogP 4.69, HBA 4, HBD 3, PSA 91.91, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(-n2ccnc2)c1
InChIKey: FJEJUPFLERTFAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 4.09, HBA 5, HBD 3, PSA 104.8, QED 0.41
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIKey: HNMJZLGWMWGURN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 276.3, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1
InChIKey: HSLCYRSSNOSEOC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): c1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIKey: OZOOKYPKFWRQMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccccc1
InChIKey: XXLOSISKPNPYGN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(O)cc1
InChIKey: ZMKCRRLEHLZBPU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.3, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: SNNUMARRAFQOGY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): NC1(Cc2cccc(Cl)c2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: MEGYQOUREQZAKH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): NC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IHFNPMSBZFZRSQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): NC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ORSRCKUTAWPTFD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): NC1(Cc2c(Cl)cccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: XYWQNCIEXBPHRJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): CN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1
InChIKey: VONBUAGYAZLFEO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.67, ALogP 4.16, HBA 5, HBD 3, PSA 108.26, QED 0.21
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)cc1
InChIKey: PKOXESLXMLFVHE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 449.56, ALogP 5.11, HBA 5, HBD 3, PSA 73.8, QED 0.4
Compound (SMILES): OC1CN=C(c2ccc(Oc3ccc(-c4cc5ccc(C6=NCC(O)CN6)cc5[nH]4)cc3)cc2)NC1
InChIKey: KZXMSXYZJNUMIG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.56, ALogP 3.05, HBA 7, HBD 5, PSA 114.26, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: SJCQMSFAOMNDNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 662.94, ALogP 7.21, HBA 9, HBD 2, PSA 101.5, QED 0.12
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: RJLWTIWBORUOFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 648.92, ALogP 6.82, HBA 9, HBD 2, PSA 101.5, QED 0.13
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: CFWKOGVQRHXYDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 634.89, ALogP 6.43, HBA 9, HBD 2, PSA 101.5, QED 0.15
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: GFHYQYKEVCHEJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 620.86, ALogP 6.04, HBA 9, HBD 2, PSA 101.5, QED 0.17
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: FTWKOTDTSQWSAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 606.84, ALogP 5.65, HBA 9, HBD 2, PSA 101.5, QED 0.19
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: WSQWFQGNZPVTQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 592.81, ALogP 5.26, HBA 9, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: UFDWCHMFGTWGGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 578.78, ALogP 4.87, HBA 9, HBD 2, PSA 101.5, QED 0.25
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(O)c(Cl)c3)nc1-2
InChIKey: RHNQIPARHTZKOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.81, ALogP 3.75, HBA 6, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2cnccc2N1
InChIKey: ZXRAHJQYKWJFOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIKey: VFARZUBCMCBSIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.35, ALogP 2.79, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIKey: CMNMWXJPOUQMBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 3.18, HBA 6, HBD 2, PSA 89.03, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2cnccc2N1
InChIKey: NFBRGEFBURVIHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.67
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-CPUCHLNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCCC2)cc1Cl
InChIKey: SUHBXDPETHQPJC-RLFYNMQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.29, ALogP 4.43, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SXVNDMHECZDJQS-RLFYNMQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.24, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)C[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: DFPSUOZWGQDKPI-COPLHBTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.22, ALogP 2.64, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CSC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-OUJBWJOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): CSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-BREBYQMCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: MXNMLTUEKPHQAW-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 413.52, ALogP 5.16, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: OITQYDGXLMDJCV-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.49, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@@H](Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-SANMLTNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33