lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: DRUIBUDSFOPOFK-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.4, ALogP 2.73, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O
InChIKey: KMJDATHIDYYGSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 466.17, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for binding affinity to Dopamine receptor D1 labeled with [3H]-SCH- 23390 (0.3 nM) in rat striatal membranes
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: QHFZEXZBGBLPFZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): C=CCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S
InChIKey: NHKNBJWPTINIMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.2, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1
InChIKey: ZWDPCCYPKKXXRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.35, ALogP 2.61, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: GNWFBBBLROERJQ-ARDDIDKFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 647.61, ALogP 4.84, HBA 6, HBD 3, PSA 138.87, QED 0.28
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): CC(C)c1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: CTNSEZUANADNRL-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.43, ALogP 3.29, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(/C=N/O)ccc2C1
InChIKey: PJDIIZOQXMDDPU-MLDYKZIASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 263.38, ALogP 2.73, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(/C=N/O)ccc2C1
InChIKey: PJDIIZOQXMDDPU-HKJJFUAXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 263.38, ALogP 2.73, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccccc2)n1
InChIKey: ZOPGLRUIVLIYDQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: BXZSHOGOEKAIFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 272.42, ALogP 3.84, HBA 3, HBD 2, PSA 38.05, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1cc2ccccc2o1
InChIKey: BWRNFHJHRXHEAD-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.34, ALogP 2.85, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1OC2(CN3CCC2CC3)CN1c1ccccc1
InChIKey: HMRLBMUADUDKNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 2.11, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CC(C)N(CCN1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC1=O)C(C)C
InChIKey: GLWCSXXZFVCYDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.38, ALogP 3.33, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: OMKDCTIYUUPVEG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 482.97, ALogP 6.34, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCC[C@H]21
InChIKey: JABSMABHPFQNPH-FXQIFTODSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12
InChIKey: CXSWMXMKWWOTPK-PZXRDPTESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.71, ALogP 6.89, HBA 5, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCCC[C@H]12
InChIKey: BFSHJUMYVDDDRE-OPRDCNLKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 180.29, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2C(=O)C(F)(F)F)C1
InChIKey: FWLGDHKTYMRCAQ-LBPRGKRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.37, ALogP 3.67, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: ZRAQCZQQYYPGNQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCCCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S
InChIKey: DKEURJUEUIGTAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.24, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: SFFXXTXYSRSGGB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: KDSSJBBYZLOXLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.32, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1F
InChIKey: ZNVQUGZUYWZRSB-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.27, ALogP 5.24, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCF)c(N)c1
InChIKey: OGVZXKWRLUGGKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 290.41, ALogP 3.79, HBA 3, HBD 2, PSA 38.05, QED 0.63
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: MEHHCBRCXIDGKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(CCN2CC(=O)N(CCc3ccccn3)CC2=O)cc1OC
InChIKey: XESILXMKKMGWNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 1.55, HBA 5, HBD 0, PSA 71.97, QED 0.69
Compound (SMILES): O=C1N(CCc2ccccc2)C(=S)NC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RPVFNXLVQVHDAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 441.38, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C1CN(c2ccccc2)S(=O)(=O)N1
InChIKey: LDCZCUKQWRZSDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.23, ALogP -0.13, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Br)cc1
InChIKey: CZPQUWQZSDSUSX-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.17, ALogP 5.86, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Cc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1ccccn1
InChIKey: QWIUQXRYJNRDFR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 470.45, ALogP 5.68, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): CCCCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O
InChIKey: NDBCSEAPTVBKTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 560.17, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O
InChIKey: IGXKSKWHHHYBFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against Protein tyrosine phosphatase 1B
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 318.35, ALogP 1.54, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C1N(CCc2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: UWVWDXPKUVOERV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.29, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2C(C)=O)C1
InChIKey: PWCVSHXTKFEXBF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.4, ALogP 3.13, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C=C(C#N)C#N)ccc2C1
InChIKey: BEXZDWKMMJPZCQ-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.42, ALogP 3.36, HBA 4, HBD 0, PSA 55.75, QED 0.76
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCCC[C@H]21
InChIKey: WFMGCLWNKZKHCB-CIUDSAMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccsc1
InChIKey: NWRBWWSZWZNJMP-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.35, ALogP 2.17, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: CMOZJLFRVAPBQF-UZVLPNBLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 644.81, ALogP 5.75, HBA 6, HBD 3, PSA 138.87, QED 0.24
Compound (SMILES): CC1CCCCN1CCCN1CC(=O)N(CCc2ccc(F)cc2)CC1=O
InChIKey: LEERABIXWHCMLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.49, ALogP 2.3, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): Cc1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: ONEVIAVLSXKRGP-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.38, ALogP 2.48, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2cccc3ccccc23)CCN1CCCCN1CC(=O)N2CCCC2C1=O
InChIKey: IPDAZPXSBHMPGF-CGHJUBPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.58, ALogP 2.96, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: RISASGPFGUVXIG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.23, ALogP 4.93, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: ZXNGHKGWIDGULE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.12, ALogP 5.79, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): C[C@H]1CN(c2cccc3ccccc23)CCN1CN1CC(=O)N2CCC[C@H]2C1=O
InChIKey: RHPMSRVAUFLOEW-UWJYYQICSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.5, ALogP 2.14, HBA 4, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): C=CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: XEZCTGHRWRPHGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 284.43, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.48
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=C(C#N)C#N)ccc2C1
InChIKey: BEXZDWKMMJPZCQ-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.42, ALogP 3.36, HBA 4, HBD 0, PSA 55.75, QED 0.76
Compound (SMILES): O=C1CN(CCN2CCOCC2)C(=O)CN1CCC(c1ccccc1)c1ccccc1
InChIKey: CTLBITHOJFSNHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.54, ALogP 2.21, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIKey: VEXSVXVQCSMKRX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.36, ALogP 4.04, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: QUMXUPQVEDHZCR-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.51, ALogP 5.82, HBA 3, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): Cc1cc(N2C[C@@]3(CN4CCC3CC4)OC2=O)sc1C
InChIKey: AUORIRZUALZQIY-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.4, ALogP 2.79, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3C=CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2n1
InChIKey: CQCAEOCIDCCJDQ-MLWJPKLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.2, ALogP 0.57, HBA 12, HBD 6, PSA 249.67, QED 0.22
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2C(=O)OCC)C1
InChIKey: ROZJLRVGVXVODO-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 292.42, ALogP 3.1, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2C(=O)OCC)C1
InChIKey: ROZJLRVGVXVODO-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.42, ALogP 3.1, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MHPQCGZBAVXCGA-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 253.3, ALogP 2.51, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(F)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: SCVXZJSJTXNYNU-ARDDIDKFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 586.7, ALogP 4.22, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): Cc1[nH]c2ccc(OC(F)(F)F)cc2c1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: HFBRNUKKUIGLMR-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against Cytochrome P450 2C9 in rats
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.36, ALogP 4.82, HBA 3, HBD 2, PSA 71.55, QED 0.63
Compound (SMILES): C=CCN1C(=O)C(c2ccc(I)cc2)(c2ccc(I)cc2)NC1=S
InChIKey: QUBNKDABMWJSQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.2, ALogP 4.04, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1nc2ccccc2s1
InChIKey: JILKSNXBFUMLAW-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.4, ALogP 2.72, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1nc2ccccc2o1
InChIKey: SMSCIUZCARTXOI-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 0, PSA 58.81, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccccc2Br)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: PHCNUWOHAZDWFC-YTMWWZGBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 647.61, ALogP 4.84, HBA 6, HBD 3, PSA 138.87, QED 0.28
Compound (SMILES): COc1ccc2c(O[C@H]3CC(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)[C@H](C(=O)CC4(C(=O)O)CC4)C3)ccnc2c1
InChIKey: JKRPJZWXZDYYBT-LMUQBHJXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.78, ALogP 4.64, HBA 8, HBD 3, PSA 160.99, QED 0.26
Compound (SMILES): COc1ccc2nccc(O[C@H]3CC(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)[C@H](C(=O)CC4(C(=O)O)CC4)C3)c2c1
InChIKey: GXHRXYXHYRODJT-DHFRURAISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 649.78, ALogP 4.64, HBA 8, HBD 3, PSA 160.99, QED 0.26
Compound (SMILES): CCN(CC)CCCN1CC(=O)N(C2CC2)CC1=O
InChIKey: PYEXSFGTMVWMPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.37, ALogP 0.55, HBA 3, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 8264.4 nM (pChEMBL 5.079999923706055)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): COc1ccc2nc(-n3c(C)c(Cc4cccc(O[C@@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)ccc2c1
InChIKey: HFDQWXYALPKUQX-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.53, ALogP 6.84, HBA 6, HBD 1, PSA 82.81, QED 0.23
Compound (SMILES): CC(C)N1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S
InChIKey: OPPVCBHBHKEVSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.21, ALogP 4.58, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(OC)cc2)n1
InChIKey: WFSJMYBJTKWATP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: IWIAZAJMAHAFDU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)n1
InChIKey: IIEKRGYJDRVDEJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C1[C@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)O
InChIKey: NLHFBKTUWJUOKV-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 366.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): C[C@H]1CN(c2cccc3ccccc23)CCN1CN1CC(=O)N2CCC[C@@H]2C1=O
InChIKey: RHPMSRVAUFLOEW-LAUBAEHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.5, ALogP 2.14, HBA 4, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): CCN(CC)CCN1CC(=O)N(CCc2ccccc2)CC1=O
InChIKey: VUTOWZNIMZHRSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.43, ALogP 1.24, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-]
InChIKey: NGAASWSXRQKIFQ-LPMOHPDMSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.64, ALogP 5.67, HBA 4, HBD 1, PSA 60.61, QED 0.44
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2C(=O)c2ccccc2)C1
InChIKey: DPSMXTVVZQPEQV-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.47, ALogP 4.16, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: KHOZMPCKRRZSET-ARDDIDKFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 603.16, ALogP 4.73, HBA 6, HBD 3, PSA 138.87, QED 0.3
Compound (SMILES): Cc1ccc(Sc2ccccc2CN)c(N)c1
InChIKey: PEFLMXJNQRODSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 244.36, ALogP 3.19, HBA 3, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(NC(C)=O)cc2)n1
InChIKey: FXTKUHIBLBLQAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.28, ALogP 4.98, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Cl)s1
InChIKey: VEZBOQCTMXVJAG-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.8, ALogP 2.82, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2C(=O)C(F)(F)F)C1
InChIKey: FWLGDHKTYMRCAQ-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.37, ALogP 3.67, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccn2C=O)C1
InChIKey: XTKNAIQXSUEZPU-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 248.37, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(ccn2C=O)C1
InChIKey: XTKNAIQXSUEZPU-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 248.37, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IFXXUWQBQUWTPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.77, ALogP 4.89, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: MFVXCYJFQJHNBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1
InChIKey: RATBIOFLCYTPEU-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 398.46, ALogP 0.98, HBA 6, HBD 0, PSA 65.56, QED 0.71
Compound (SMILES): Cc1cc(N)c(Sc2ccccc2CN(C)C)cc1F
InChIKey: KTFFRYZZEFRULN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 179.3 nM (pChEMBL 6.75)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2-c2ccccc2)C1
InChIKey: QNMSZPXZAGXMKV-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.46, ALogP 4.59, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): Cc1ccsc1N1C[C@@]2(CN3CCC2CC3)OC1=O
InChIKey: SEWNQMLIHKLLSM-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.38, ALogP 2.48, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Br)s1
InChIKey: IOQWLUAQJKWRCD-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.25, ALogP 2.93, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: INYRYOBBDZMTPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.36, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1Cc1ccccc1
InChIKey: UASAQYLINUGGDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.19, ALogP 5.21, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C)cc2)n1
InChIKey: YJZJMJCIUWKBEK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.26, ALogP 5.33, HBA 4, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): O=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: UFYFCMHCOWAKPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 516.26, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OC
InChIKey: DYDFNKUHYXHWFM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): Cc1csc(N2C[C@@]3(CN4CCC3CC4)OC2=O)c1
InChIKey: WPMSGRKKRUNSAO-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.38, ALogP 2.48, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UNKRRBWXJZNMAN-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.16, ALogP -0.19, HBA 10, HBD 5, PSA 223.91, QED 0.3