lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: GZIZYOXOCOOJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.99, HBA 3, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): CCCCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XVQHXJRODSXPGV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.96, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCCCCCN(C)C(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XNVSKXKATRVKNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.93, ALogP 6.12, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)NC3CCCCC3)c2c1
InChIKey: YURLHNIGBVQOEX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.89, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): CCCCCCOC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: VOSLAIRROFTPFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 401.89, ALogP 6.2, HBA 4, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OJEYIHJXNKAUTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.3, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3)c2c1
InChIKey: FPEJBUSTZDJARH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 377.83, ALogP 5.32, HBA 3, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: HSJIVJPREZQHFK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 239.27, ALogP 3.51, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: WGOODRXOEIQMQN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.75, ALogP 4.25, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CC(C(=O)NCCO)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: VHSPYAVLNLXEMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.79, ALogP 3.19, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: NNZLGZKXWZCOEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.83, ALogP 5.72, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KKKODFFFJFQMSI-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11.64 nM (pChEMBL 7.929999828338623)
Descriptors: MW 473.62, ALogP 5.63, HBA 5, HBD 3, PSA 83.48, QED 0.25
Compound (SMILES): NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VDSDQAGBQNPBFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 297.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccs1
InChIKey: ZUPWGVRDMIWQIZ-VGOFMYFVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: RQQTYVIPHKLYFS-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.41, ALogP 3.27, HBA 5, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1
InChIKey: HEVPKOFLFHIHOI-IBGZPJMESA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.47, ALogP 4.05, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): CCCOC(c1ccc(Cl)c(Cl)c1)C1CNC1.Cl
InChIKey: CLYPRUFOUBOJEJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of noradrenaline reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 274.19, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCOC(c1ccc2ccccc2c1)C1CNC1.Cl
InChIKey: JWNKMCJAUXMBAD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of noradrenaline reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 255.36, ALogP 3.53, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.c1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: XZKCSWMXTDEREX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of noradrenaline reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 289.38, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cl.Clc1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1Cl
InChIKey: XKYAZKCRLILWNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of noradrenaline reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.27, ALogP 5.49, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cl.Fc1cc(C(Oc2ccccc2)C2CNC2)ccc1Cl
InChIKey: YFIDHTXSPXGKFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of noradrenaline reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.75, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: KIURSEWENRYPDI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of cloned human recombinant PDE4D assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: WZHFBTOHDLSCOL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.56, ALogP 3.41, HBA 7, HBD 2, PSA 88.07, QED 0.65
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nACHR
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nACHR
Measurement: Ki = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: UYZYLDHDYYFCFP-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nACHR
Measurement: Ki = 9970 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 1.58, HBA 6, HBD 2, PSA 85.62, QED 0.83
Compound (SMILES): FCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DTIFFHAURKBXJT-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 186.19, ALogP 0.88, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)on1
InChIKey: DUGVMSMOUJQMMC-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2)on1
InChIKey: TYKDRDFDSIJSPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)no1
InChIKey: KOFXDHYGAAKMIA-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)no2)cc1
InChIKey: KZONDTNPVHWVKU-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: RWITUAISEGLCND-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: VBDOHWUPELDKTQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1
InChIKey: BYCCDPZWEJHAMN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: NZLCSWCXKHCYFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.7, ALogP 2.51, HBA 10, HBD 0, PSA 96.69, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIKey: RUHKZUQCHSCKRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.7, ALogP 4.41, HBA 9, HBD 1, PSA 79.54, QED 0.4
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
InChIKey: MASKQITXHVYVFL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Induction of glucokinase translocation from nucleus to cytoplasm in rat hepatocytes in presence of 2.5 mM glucose
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: QWDSWUASBPMPBR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 546.75, ALogP 2.3, HBA 6, HBD 6, PSA 202.55, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SFWHKNCKBDIXLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 564.79, ALogP 2.15, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: LYEWBZFHFDTNJX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 592.84, ALogP 2.93, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): N/C(=N\C(=O)CCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: RDIRTKGXGDOIAE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.54, ALogP 0.12, HBA 4, HBD 6, PSA 192.32, QED 0.14
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: UJVLJZYSFWQURQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 472.6, ALogP 0.9, HBA 4, HBD 6, PSA 192.32, QED 0.12
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: JQLNALKYFVFHLP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 500.65, ALogP 1.68, HBA 4, HBD 6, PSA 192.32, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: HBDHANBWOOALDQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 584.81, ALogP 4.02, HBA 4, HBD 6, PSA 192.32, QED 0.06
Compound (SMILES): CC(C)n1cc(-c2ncc(N)nc2-c2ccc(F)cc2)ccc1=O
InChIKey: MNUJNGGYFNZUNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: Ki = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.36, ALogP 3.27, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Nc1c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)cnc2ccnn12
InChIKey: BWUXSHHOKODNAK-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.42, ALogP 3.73, HBA 5, HBD 2, PSA 93.51, QED 0.75
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21
InChIKey: OGZIQVTYHMBLMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic M1 receptor by cell based functional assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YYMIRMSLYWWSQN-DCEDVJGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 11.39 nM (pChEMBL 7.940000057220459)
Descriptors: MW 591.75, ALogP 4.13, HBA 9, HBD 2, PSA 135.13, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YGHNFSQMOVWZJH-GVXSCFBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 588.75, ALogP 3.45, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GXDZKYQEPCEEKN-QPNVDGBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 591.75, ALogP 3.98, HBA 9, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: QJXCWZIIFUUKDF-OFAXGOBFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 645.63, ALogP 3.95, HBA 8, HBD 3, PSA 137.93, QED 0.17
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CQMHGYDMPWZZIT-BUIBWNALSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 589.78, ALogP 4.79, HBA 8, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ATGDFHAACSGXGG-OUIFVKKZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 634.82, ALogP 4.56, HBA 9, HBD 3, PSA 147.16, QED 0.22
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JKHQJAXRLPWNHI-PVERMEFCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 575.71, ALogP 3.35, HBA 9, HBD 2, PSA 135.13, QED 0.31
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DIIUHRVFSKADHS-QGUKFAFCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.406 nM (pChEMBL 9.390000343322754)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBPGDBYKSFVWDM-LHYMKVENSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.873 nM (pChEMBL 9.0600004196167)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CVWATNIEMLNMNA-LHYMKVENSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 564.7, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.32
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KVKPWRDMMABYRK-OUIFVKKZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 576.72, ALogP 2.46, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RBHWMZGUSZDYML-LHVUSNKQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 561.7, ALogP 2.71, HBA 7, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor D6.59A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor Y5.38A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C12CC3CC(CC(C3)C1)C2
InChIKey: JQWIROUDWSKVDL-VIZOYTHASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor Y5.38A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 220.32, ALogP 1.67, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
InChIKey: DSGOLESVOJUGOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of N-terminal his6-tagged human KDM5C (1 to 839 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 347.37, ALogP 2.81, HBA 4, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): N[C@@H](CCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: GLCOSOCNOCATCH-GMDRLUGNSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.47, ALogP 0.99, HBA 11, HBD 5, PSA 171.88, QED 0.14
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human DOT1L using chicken erythrocyte oligonucleosomes/[3H]-SAM as substrate assessed as incorporation of radioactivity into oligonucleosome preincubated for 30 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ICW assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 by radiometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC=C(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: XIJUBGRWSWKSLJ-CONSDPRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 678.88, ALogP 2.9, HBA 6, HBD 6, PSA 193.58, QED 0.07
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: VBSVPIWFMZPHNV-LQJZCPKCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 680.89, ALogP 3.63, HBA 6, HBD 4, PSA 160.78, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: UWJMLPAEGOKDNK-KYJUHHDHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 666.87, ALogP 2.59, HBA 6, HBD 6, PSA 193.58, QED 0.09
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: AINNCHVLRRGREE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.35, ALogP 1.64, HBA 5, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): O=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: WKUTYURYKGUAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.38, ALogP 2.03, HBA 5, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): O=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GCWNMMYPQYXINB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.4, ALogP 2.42, HBA 5, HBD 4, PSA 142.03, QED 0.34
Compound (SMILES): O=C(NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: RSXKZRJAIWEVPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.43, ALogP 2.81, HBA 5, HBD 4, PSA 142.03, QED 0.31
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-ZIAGYGMSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KGLIPLIRSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-UONOGXRCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.62, ALogP 1.92, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
InChIKey: ZRGWDDIDICLFTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 471.55, ALogP 0.33, HBA 10, HBD 3, PSA 163.09, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.99, ALogP 1.69, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRNPLKNQEHSDHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.58, ALogP 1.35, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1
InChIKey: POILOEPNLLDHRQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.55, ALogP 2.06, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XXVQUOSJLYEXMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.56, ALogP 0.44, HBA 12, HBD 2, PSA 165.24, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: HUIOREQGDCWTAK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.56, ALogP 1.19, HBA 11, HBD 2, PSA 152.35, QED 0.48
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIKey: MLKLYQDMHYWKGW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.54, ALogP 1.18, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIKey: OHZHBEQIRGURAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2O)S1
InChIKey: AEYVPPVMCLJOGX-UTCJRWHESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 269.3, ALogP 1.93, HBA 6, HBD 4, PSA 89.79, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: CASUOFRPUDPLQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.36, ALogP 3.96, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: DCHJMXBGNPORHN-OUTSHDOLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 595.79, ALogP 3.69, HBA 5, HBD 2, PSA 122.89, QED 0.36
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CO)C3)ccc1=O
InChIKey: LYHNSWOZRDSWLX-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 431.47, ALogP 3.24, HBA 7, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: JXDMCBSKXVYKEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.87, ALogP 3.99, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: ISYIJSJVYFOFPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.85, ALogP 4.02, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIKey: XSPGWDVICYATDA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.81, ALogP 4.58, HBA 5, HBD 3, PSA 78.94, QED 0.63