lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RFRNHNLTXYAIMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 604.09, ALogP 3.95, HBA 8, HBD 2, PSA 118.61, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: BSGWCSGMXAVYRT-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 304.3, ALogP 0.1, HBA 4, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): Clc1ccccc1O[C@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]DOI from human 5HT2B receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.39, ALogP 2.97, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1O[C@@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](OCc1cc(F)ccc1F)CC2
InChIKey: YNTPOJIODZIOEU-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]DOI from human 5HT2B receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.42, ALogP 3.36, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1ccccc1O[C@@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): c1cc2c(nc1N1CCNCC1)CCCC2
InChIKey: OHJFBSROVXQKFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 217.32, ALogP 1.37, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FTJHEEIVOBBMMC-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: GZBOGFDHJAMENH-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): Clc1ccccc1O[C@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1OC1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity against human 5HT2A receptor by FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.46, ALogP 3.53, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.53, ALogP 6.21, HBA 5, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 586.28, ALogP 5.71, HBA 7, HBD 2, PSA 109.5, QED 0.28
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-RX821002 from alpha2A adrenergic receptor in Wistar rat cortical membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: YLQMVIRZBOJBCV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 5.78, HBA 5, HBD 4, PSA 116.83, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: ZUTFDMVDCHXOFA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
InChIKey: KGIFCCDXPXCPKK-LEWJYISDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src T338G mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.38, ALogP 4.33, HBA 6, HBD 2, PSA 82.68, QED 0.51
Compound (SMILES): O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MIODRZONQPVCRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured after 8 hrs by Western blot analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 539.26, ALogP 5.85, HBA 5, HBD 2, PSA 76.14, QED 0.18
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 by isothermal titration calorimetry
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 272.17, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-HEHGZKQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-IOASZLSFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: YGKUEOZJFIXDGI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ccccc2N1
InChIKey: CCNSBMQGGRYSOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.68
Compound (SMILES): CCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-SLEUVZQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O
InChIKey: SRLAWDYDLHMAMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2ccccc2N1
InChIKey: NKTDDFFCFNHRMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.78, ALogP 3.74, HBA 5, HBD 3, PSA 87.14, QED 0.61
Compound (SMILES): FC(F)(F)COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-OUJBWJOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-SLEUVZQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1
InChIKey: WWRNHYJLVIXUEJ-WOJGMQOQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 262.32, ALogP 3.01, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1
InChIKey: YOYKFXWWRVKLLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.42, ALogP 3.79, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-GRDNDAEWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: SNNUMARRAFQOGY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(O)c(Cl)c3)nc1-2
InChIKey: RHNQIPARHTZKOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.81, ALogP 3.75, HBA 6, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIKey: CMNMWXJPOUQMBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUE cells assessed as inhibition of VEGF-induced autophosphorylation treated for 90 mins before VEGF challenge by ELISA
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 347.38, ALogP 3.18, HBA 6, HBD 2, PSA 89.03, QED 0.75
Compound (SMILES): CSC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-OUJBWJOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: HMDHAVBZWQQWHA-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: AZDRQTFJLLPWHF-QVTHAZQSSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 604.37, ALogP 7.07, HBA 4, HBD 0, PSA 50.94, QED 0.1
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-YESZJQIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-ZACQAIPSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BHZFYYWRXARNQM-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.4, ALogP 3.17, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: XQPFDQVEBGYLHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: RATFAFAWIWHLMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.61, ALogP 6.2, HBA 7, HBD 3, PSA 122.27, QED 0.2
Compound (SMILES): Cc1csc(C[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: PYIBCEOJEPANCH-MKBNYLNASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 339.29, ALogP 4.09, HBA 3, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@@H](Cc2n[nH]c3ccccc23)C1=O)c1ccccc1
InChIKey: BVRSDJIBEHHQHM-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.59, ALogP 4.51, HBA 4, HBD 1, PSA 89.61, QED 0.37
Compound (SMILES): Clc1ccc([C@@]2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: MYVJXQAAFVJXRY-VIKVFOODSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]2(COC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: IDZYJTXHWNKKBY-VIKVFOODSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): FC(F)(F)COC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: RXLIIMKHNRHPBV-IWIIMEHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: XCPJMZTUZTZFCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 48940 nM (pChEMBL 4.309999942779541)
Descriptors: MW 438.62, ALogP 4.36, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: SATGSKMWRADRHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 27640 nM (pChEMBL 4.559999942779541)
Descriptors: MW 494.72, ALogP 5.92, HBA 5, HBD 2, PSA 64.68, QED 0.2
Compound (SMILES): CCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: NGRIUVQYFBDXMT-JYAVWHMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: CKYFFWHUNIOYDH-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 7282 nM (pChEMBL 5.138000011444092)
Descriptors: MW 399.9, ALogP 5.18, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 456 nM (pChEMBL 6.341000080108643)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: GLDPXWNDIUPOHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: PGQNLABOVUNFPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.6, ALogP 6.11, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.89, ALogP 5.59, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816H) kinase domain
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIKey: YZTUSPHKCBTOSQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2226 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: DLMXCAVYRXOLRT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 3461 nM (pChEMBL 5.460999965667725)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(Cl)cc1
InChIKey: FADNAZBPTQVMPQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2117 nM (pChEMBL 5.673999786376953)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: DOTIWNYTQPDMBR-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 5474 nM (pChEMBL 5.26200008392334)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1
InChIKey: STKWHFCTVARGLF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.64, ALogP 4.77, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: KKQIWKODOXXCJI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.67, ALogP 4.65, HBA 5, HBD 1, PSA 98.84, QED 0.42
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: UVSHWKRQDMGGAD-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 620.6, ALogP 5.99, HBA 7, HBD 1, PSA 121.9, QED 0.14
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3nn(C)c4ccccc34)C2=O)C(C)C)cc1
InChIKey: YXQLOHYTKQLTJV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.65, ALogP 4.53, HBA 6, HBD 0, PSA 87.98, QED 0.3
Compound (SMILES): CCn1nc(CC2(OC)C(=O)N(CC(=O)N(c3ccc(OC)cc3)C(C)C)C=CN(c3ccccc3)C2=O)c2ccccc21
InChIKey: FFWIQHGRRNUGOH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 595.7, ALogP 4.78, HBA 7, HBD 0, PSA 97.21, QED 0.24
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(O)Oc1ccccc1
InChIKey: DXZTZNNCHFMHHH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.5, ALogP 3.9, HBA 6, HBD 2, PSA 132.9, QED 0.24
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 536.05, ALogP 6.76, HBA 5, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: FFFKIGGQAODEPS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 4992 nM (pChEMBL 5.302000045776367)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: QJZQFVRFJCGDKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: FMLJGBDOSCBJBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-LLVKDONJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YFKPIPRCPCDQAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 523.97, ALogP 7, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 628 nM (pChEMBL 6.202000141143799)
Descriptors: MW 454.76, ALogP 5.93, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1
InChIKey: VVYFYJMXONNWBA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.32, ALogP 5.22, HBA 4, HBD 3, PSA 96.21, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: DOTUNKPRWZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JIEWCPLESIGUCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 4.7, HBA 6, HBD 1, PSA 93.2, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: CMQAWVFVROPQLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VIFNFZUIGYFVAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 6.26, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MNLNAGRCHNMKKJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccco1
InChIKey: IKMNLKQUUGRBCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: MLQXWMXBRZGYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.87, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NZJWHALWWHWBKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.99, ALogP 2.89, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): CCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DVMSICPLFFAWJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChIKey: NBSWNEYEAADJGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.39, ALogP 2.24, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Irreversible inhibition of AChE (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)CCC1
InChIKey: GYEHUGPUFOMJON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 234.19, ALogP 2.08, HBA 5, HBD 0, PSA 61.83, QED 0.54